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ACCURACY
Accuracy Level of Above 95%
Due to the limitations of experiments, hundreds of estimation methods and software have been developed. These are, however, mostly based on empirical approaches whose accuracy is low.
The predicted data were compared and verified with millions of experimental data collected from every possible source, including journal, textbooks, and existing databases for more than 5 years.
Accuracy of Existing Estimation Methods (Joback Method) 63.07%
Accuracy of Mol-Instincts Prediction 95.02%
For the same example of normal boiling point estimation with 2,171 compounds, Mol-Instincts shows an accuracy level of above 95% while well-known existing Joback method shows accuracy of 63.07%
DEVELOPMENT PROCESS
40 Related Patents
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01
High Quality
Quantum CalculationInput structure for the quantum calculation was determined by conformer analysis - where the most stable structure was used.
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02
Most Advanced
QSPR ModelingQSPR modeling was performed with more than 2,000 molecular descriptors obtained from QM calculations.
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03
Detailed Model
VerificationPredicted data were compared and verified with the experimental data available to date, where the accuracy level of 95% was confirmed in most cases.
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Chemical Property
CategorizationThe Mol-Instincts database containing over 2,100 sets of data and information per compound was constructed.
CITATION LIST
Cited in authoritative journals such as Nature
| PUBLISHER | PUBLICATION |
|---|---|
| NATURE | Fractal Based Analysis of the Inflence of Odorants on Heart Activity. Hamidreza Namazi, Vladimir V. Kulish. Scientifi Reports 6, Article number: 38555, DOI:10.1038/srep38555 (2016) |
| NATURE | The Analysis of the Inflence of Odorant’s Complexity on Fractal Dynamics of Human Respiration. Hamidreza Namazi, Amin Akrami,Vladimir V. Kulish. Scientifi Reports 6, Article number: 26948, DOI:10.1038/srep26948 (2016) |
| Elsevier | Recent advancements in molecular separation of gases using microporous membrane systems: A comprehensive review on the applied liquid absorbents, Yan Cao, Afrasyab Khan, Ali Taghvaie Nakhjiri, Ahmad B. Albadarin, Tonni Agustiono Kurniawan, Mashallah Rezakazemi, Journal of Molecular Liquids,Volume 337,2021,116439, DOI:10.1016/j.molliq.2021.116439. (2021) |
| Elsevier | Critical review of chirality indicators of extraterrestrial life, David Avnir, New Astronomy Reviews, Volume 92, 2021, 101596, DOI:10.1016/j.newar.2020.101596. (2021) |
| Springer | Predicting anionic surfactant toxicity to Daphnia magna in aquatic environment: a green approach for evaluation of EC50 values. Salmani, M.H., Garzegar, S., Ehrampoush, M.H. et al. Environ Sci Pollut Res 28, 50731–50746 (2021). DOI:10.1007/s11356-021-14107-x (2021) |
| Magnus Med Club | Absolute Configuration of β- eudesmol Major Component from Essential Oil of Warionia saharae. Mimouna Yakoubi, Nasser Belboukhari, Khaled Sekkoum, Hamid Benlakhdar, Mohammed Bouchekara, Hassan Y. Aboul-Enein, Pharmcogn. 1(1):1. (2021) |
| KAIS | A Study on the Development of Fire Extinguisher Using Microcapsule for Electric Distribution Board Young-Sam Lee, Soo-Ho Baek, Journal of the Korea Academia-Industrial cooperation Society Vol. 22, No. 7 pp. 252-258, 2021, DOI : 10.5762/KAIS.2021.22.7.252 (2021) |
| OAKTrust | The Interactions of and Protection Against High-Energy Cosmic Rays on Eye Tissue.. Freeman, Bridger Hayes (2021). Undergraduate Research Scholars Program. (2021) |
| MDPI | Post-Processing of 3D-Printed Polymers. Dizon, John R.C., Ciara C.L. Gache, Honelly M.S. Cascolan, Lina T. Cancino, and Rigoberto C. Advincula. 2021. 9, no. 3: 61. DOI: 10.3390/technologies9030061 (2021) |
| KazNU journals | TO INTERCOMMUNICATION D – ENTROPY FROM TWO PROBLEMS THOUSAND: P/NP AND EQUATION NAVIER-STOKES FROM POSITION SYSTEM APPROACH. SAMIGULINA, G. A.; SAMIGULINA, Z. I.. THE JOURNAL OF THE OPEN SYSTEMS EVOLUTION PROBLEMS, [S.l.], v. 19, n. 2, p. 99-107, jan. 2021. |
| Springer | Ontological Model for Risks Assessment of the Stages of a Smart-Technology for Predicting the “Structure-Property” Dependence of Drug Compounds. In: Silhavy R., Silhavy P., Prokopova Z. (eds) Samigulina G., Samigulina Z. (2020) Software Engineering Perspectives in Intelligent Systems. CoMeSySo 2020. Advances in Intelligent Systems and Computing, vol 1295. Springer, Cham. DOI:10.1007/978-3-030-63319-6_81 (2020) |
| Springer | Machine Learning for Big Data Analysis in Drug Design. In: Nicosia G. et al. (eds) Machine Learning, Optimization, and Data Science. LOD 2020. Samigulina G., Samigulina Z. (2020) Lecture Notes in Computer Science, vol 12566. Springer, Cham. DOI:10.1007/978-3-030-64580-9_38 (2020) |
| KBTU | DEVELOPMENT OF A METHOD OF SMART-TECHNOLOGY EFFICIENCY ASSESSMENT FOR PREDICTING MEDICINAL COMPOUNDS PROPERTIES AND ANALYSIS OF DATABASES USING MODERN SOFTWARE. Samigulina G., Samigulina Z. Herald of the Kazakh-British technical university. 2020;17(3):173-179. (In Russ.) (2020) |
| TNSRO | In-silico Analysis of Effects of Ajwain Extract on Plant Disease. Ranjan Dash, Preetha Bhadra. Indian Journal of Natural Sciences. Vol.10 Issue 60 June 2020. |
| TNSRO | In-silico Analysis of Effects of Stevia Extract as Biopesticides on Leaf Blight D.Gayatri, Preetha Bhadra. Indian Journal of Natural Sciences . Vol.10 Issue 60 June 2020. |
| TNSRO | In silico Analysis of Hepatoprotective Properties of Bael Leaves. Shakti Swarupa Pattanaik, Preetha Bhadra. Indian Journal of Natural Sciences. Vol.10 Issue 60 June 2020. |
| TNSRO | In-silico Ananlysis of Effects of Cardamom Extract on Plant Disease. Sheela Rani Hota, Preetha Bhadra. Indian Journal of Natural Sciences. Vol.10 Issue 60 June 2020. |
| TNSRO | In-silico Analysis of Effects of Stevia Extract on Diabetes. D.Gayatri, Preetha Bhadra. Indian Journal of Natural Sciences. Vol.10 Issue 60 June 2020. |
| TNSRO | In-silico Analysis of Effects of Methi Extract on Plant Disease. J. Manisha, Preetha Bhadra. Indian Journal of Natural Sciences. Vol.10 Issue 60 June 2020. |
| ELSEVIER | An experimental and computational study on multicomponent evaporation of diesel fuel droplets. Jörn Hinrichs, Varun Shastry, Malte Junk, Yasmin Hemberger, Heinz Pitsch. Fuel, Volume 275, 1 September 2020, 117727, DOI:10.1016/j.fuel.2020.117727 (2020) |
| ELSEVIER | Biogas industry: Novel acid gas removal technology using a superacid solvent. Process design, unit specification and feasibility study compared with other existing technologies. Iran D. Charry Prada, Rodrigo Rivera-Tinoco, Chakib Bouallou. Chemical Engineering Research and Design, Volume 154, February 2020, Pages 212-231, DOI:10.1016/j.cherd.2019.12.007 (2020) |
| MDPI | Free Accessible Databases as a Source of Information about Food Components and Other Compounds with Anticancer Activity–Brief Review. Piotr Minkiewicz, Marta Turło, Anna Iwaniak and Małgorzata Darewicz. Molecules 2019, 24(4), 789, DOI: 10.3390/molecules24040789 (2019) |
| American Chemical Society (ACS) | Calculation of Average Molecular Parameters, Functional Groups, and a Surrogate Molecule for Heavy Fuel Oils Using 1H and 13C Nuclear Magnetic Resonance Spectroscopy. Abdul Gani Abdul Jameel, Ayman M. Elbaz, Abdul-Hamid Emwas, William L. Roberts, S. Mani Sarathy. Energy Fuels, 2016, 30 (5), pp 3894–3905, DOI: 10.1021/acs.energyfuels.6b00303 (2016) |
| American Chemical Society (ACS) | Comparative Study of the Ignition of 1-Decene, trans-5-Decene, and n-Decane: Constant-Volume Spray and Shock-Tube Experiments. Aniket Tekawade, Tianbo Xie, Matthew A. Oehlschlaeger. Energy Fuels, 2017, 31 (6), pp 6493–6500, DOI: 10.1021/acs.energyfuels.7b00430 (2017) |
| Springer | The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. Antony J. Williams, Christopher M. Grulke, Jeff Edwards, Andrew D. McEachran, Kamel Mansouri, Nancy C. Baker, Grace Patlewicz, Imran Shah, John F. Wambaugh, Richard S. Judson, Ann M. Richard. J Cheminform (2017) 9:61, DOI: 10.1186/s13321-017-0247-6 (2017) |
| Hindawi | Analysis of the Influence of Complexity and Entropy of Odorant on Fractal Dynamics and Entropy of EEG Signal. Hamidreza Namazi, Amin Akrami, Sina Nazeri, Vladimir V. Kulish. BioMed Research International Volume 2016 Article ID 5469587, 5 pages doi:10.1155/2016/5469587 (2016) |
| Residue2Heat | THERMO-PHYSICAL CHARACTERIZATION OF FPBO AND PRELIMINARY SURROGATE DEFINITION. Project title: Renewable residential heating with fast pyrolysis bio-oil. A. Frassoldati, A Cuoci, A. Stagni, T. Faravelli, R. Calabria, P. Massoli. Grant Agreement: 654650. Start of the project: 01.01.2016 (48 months) |
| ELSEVIER | Providing effective constraints for developing ketene combustion mechanisms: A detailed kinetic investigation of diacetyl flames. Wenyu Sun, Jiaxing Wang, Can Huang, Nils Hansen, Bin Yang. Combustion and Flame Volume 205, July 2019, Pages 11-21, https://doi.org/10.1016/j.combustflame.2019.03.037 (2019) |
| ELSEVIER | Experimental study on flame stability limits of lithium ion battery electrolyte solvents with organophosphorus compounds addition using a candle-like wick combustion system. Feng Guo, Yu Ozaki, Katsunori Nishimura, Nozomu Hashimoto, Osamu Fujita. Combustion and Flame Volume 207, September 2019, Pages 63-70, https://doi.org/10.1016/j.combustflame.2019.05.019 (2019) |
| ELSEVIER | Experimental study on flammability limits of electrolyte solvents in lithium-ion batteries using a wick combustion method. Feng Guo, Wataru Hase, Yu Ozaki, Yusuke Konno, Masaya Inatsuki, Katsunori Nishimura, Nozomu Hashimoto, Osamu Fujita. Experimental Thermal and Fluid Science Volume 109, December 2019, 109858. https://doi.org/10.1016/j.expthermflusci.2019.109858 (2019) |
| ELSEVIER | Characterization of deasphalted heavy fuel oil using APPI (+) FT-ICR mass spectrometry and NMR spectroscopy. Abdul Gani Abdul Jameel, Abdulrahman Khateeb, Ayman M. Elbaz, Abdul-Hamid Emwas, Wen Zhang, William L. Roberts, S. Mani Sarathy. Fuel Volume 253, 1 October 2019, Pages 950-963. https://doi.org/10.1016/j.fuel.2019.05.061 (2019) |
| NATURE | Gold Nanoparticle Monolayers from Sequential Interfacial Ligand Exchange and Migration in a Three-Phase System. Guang Yang, T.Hallinan. Scientifi Reports volume 6, Article number: 35339, DOI:10.1038/srep35339 (2016) |
| Royal Society of Chemistry (RSC) | Theoretical evaluation of hexazinane as a basic component of nitrogen-rich energetic onium salts. Sergey V. Bondarchuk. Mol. Syst. Des. Eng., 2020, 00, 1-9, DOI:10.1039/D0ME00007H (2020) |
| American Chemical Society (ACS) | Molecular Simulations of Thermoset Polymers Implementing Theoretical Kinetics with Top-Down Coarse-Grained Models. Amulya K. Pervaje, Joseph C. Tilly, Andrew T. Detwiler, Richard J. Spontak, Saad A. Khan, Erik E. Santiso. Macromolecules 2020, 53, 2310-2322, DOI:10.1021/acs.macromol.9b02255 (2020) |
| ELSEVIER | A Smart Contract-based agent marketplace for the J-Park Simulator - a knowledge graph for the process industry. Xiaochi Zhou, Mei Qi Lim, Markus Kraft. Computers & Chemical Engineering, Volume 139, 4 August 2020, 106896, DOI:10.1016/j.compchemeng.2020.106896 (2020) |
| ELSEVIER | Binding studies of crocin to β-Lactoglobulin and its impacts on both components. Zahra Allahdad, Anahita Khammari, Leila Karami, Atiyeh Ghasemi, Vladimir A. Sirotkin, Thomas Haertlé, Ali Akbar Saboury. Food Hydrocolloids, Volume 108, November 2020, 106003, DOI:10.1016/j.foodhyd.2020.106003 (2020) |
| Springer | Ontological model of multi-agent Smart-system for predicting drug properties based on modified algorithms of artificial immune systems. Samigulina, G., Samigulina, Z. Theor Biol Med Model 17, 12 (2020). DOI: 10.1186/s12976-020-00130-x (2020) |
| Wiley | Molecular docking, synthesis, and characterization of chitosan‐graft‐2‐mercaptobenzoic acid derivative as potential drug carrier. Tejinder Kaur Marwaha, Ashwini Madgulkar, Mangesh Bhalekar, Kalyani Asgaonkar, Applied Polymer SCIENCE, Volume137, Issue47 December 15, 2020, DOI: 10.1002/app.49551 (2020) |
| IJSTR | Spectroscopic And Theoretical Studies On1,1'-Bicyclopropyl]-2-Octanoic Acid, 2'-Hexyl-, Methyl Ester. S.Sathish,P. Rajesh, A.Kala,R. Gopathy, P. Kandan, INTERNATIONAL JOURNAL OF SCIENTIFIC & TECHNOLOGY RESEARCH VOLUME 9, ISSUE 04, APRIL (2020) |
| journaljpri | Syzygium aromaticum Derived Phytochemicals against Infections in Feet Crack Caused by Trichophyton rubrum. Das, D., Sahu, S. P., Das, S., Panigrahi, G. K., Swain, S., & Bhattacharyay, D. (2020). Journal of Pharmaceutical Research International, 32(6), 113-116. DOI: 10.9734/jpri/2020/v32i630503 (2020) |
| journaljpri | Potency of Phytochemicals from Guava (Psidium guajava) Seeds against Escherichia coli to Cure Diarrhoea: An in silico Analysis. Nayak, B., Mishra, L., Mishra, B. P., Pradhan, S., Behera, B., & Pandey, M. (2020). Journal of Pharmaceutical Research International, 32(9), 110-113. DOI: 10.9734/jpri/2020/v32i930538 (2020) |
| journaljpri | Bixa orellana Derived Phytochemicals against Entamoeba histolytica Causing Dysentery. Parida, S., Nayak, J. K., Jena, A., Tabish, A., Sahoo, A., Pani, A., & Mishra, R. (2020). Journal of Pharmaceutical Research International, 32(8), 97-100. DOI: 10.9734/jpri/2020/v32i830524 (2020) |
| journaljpri | Bhringraj Derived Phytochemicals against Pneumonia. Tripathy, D., Adhikari, C., Pandey, M., Bhattacharayay, D. (2020). Journal of Pharmaceutical Research International, 32(8), 93-96. DOI: 10.9734/jpri/2020/v32i830523 (2020) |
| journaljpri | Bixa orellana L. Derived Phytochemicals against Alcohol Dehydrogenase of Escherichia coli. Parida, S., Jena, A., Nayak, J. K., Dash, S., Bhattacharyay, D. (2020). Journal of Pharmaceutical Research International, 32(8), 101-104. DOI: 10.9734/jpri/2020/v32i830525 (2020) |
| journaljpri | Guava Seeds Derived Phytochemicals against Dysentery. Mishra, L., Nayak, B., Mishra, B. P., Bhattacharya, D., & Pandey, M. (2020). Journal of Pharmaceutical Research International, 32(7), 124-127. DOI: 10.9734/jpri/2020/v32i730522 (2020) |
| journaljpri | Nigella sativa Derived Phytochemicals against Cough. Sahoo, D., Nayak, M., Ray, S., Pandey, M., Bhatta, K., Palei, S. S., Rautaray, D. (2020). Journal of Pharmaceutical Research International, 32(9), 98-101. DOI: 10.9734/jpri/2020/v32i930535 (2020) |
| journaljpri | Boswellia serrata Roxb. ex Colebr. Derived Phytochemicals against Skin Disease. Sahoo, D., Naik, C., Mahanti, A. K., Pandey, M., Mahalik, G. (2020). Journal of Pharmaceutical Research International, 32(8), 109-112. DOI: 10.9734/jpri/2020/v32i830527 (2020) |
| journaljpri | Vaccinium corymbosum L. Derived Phytochemicals against Diarrhea. Sahoo, D., Nayak, M., Jena, A., Bhattacharyay, D., Pandey, M. (2020). Journal of Pharmaceutical Research International, 32(8), 105-108. DOI: 10.9734/jpri/2020/v32i830526 (2020) |
| journaljpri | Cardamom Derived Phytochemicals against Bronchitis Caused by Streptococcus pneumoniae.. Patra, B. P., Palai, B., Ray, S., Swain, S., Bhattacharyay, D. (2020). Journal of Pharmaceutical Research International, 32(6), 140-143. DOI: 10.9734/jpri/2020/v32i630510 (2020) |
| journaljpri | Cardamom Derived Phytochemicals against Mycoplasma pneumonia Causing Bronchitis. Palai, B., Patra, B. P., Ray, S., Swain, S., Bhattacharyay, D. (2020). Journal of Pharmaceutical Research International, 32(6), 136-139. DOI: 10.9734/jpri/2020/v32i630509 (2020) |
| journaljpri | Cardamom Derived Phytochemicals against Mycobacterium tuberculosis Causing Tuberculosis.. Patra, B. P., Palai, B., Mishra, S. S., Jha, S., Bhattacharyay, D. (2020). Journal of Pharmaceutical Research International, 32(6), 132-135. DOI:10.9734/jpri/2020/v32i630508 |
| European Journal of Medicinal Plants | In silico Analysis of Phytochemicals from Cocoa against Ribitol-5-Phosphate 2-Dehydrogenase of Streptococcus pneumoniae Causing Pneumonia. Das, S., Khatei, S., Sahoo, S., Swain, S., & Bhattacharyay, D. European Journal of Medicinal Plants, 31(6), 1-5. DOI:10.9734/ejmp/2020/v31i630240 (2020) |
| European Journal of Medicinal Plants | In silico Analysis of Phytochemicals from Coconut against Candidiasis. Das, S., Nayak, S. S., Swain, S., & Bhattacharyay, D. European Journal of Medicinal Plants, 31(5), 17-21. DOI:10.9734/ejmp/2020/v31i530237 (2020) |
| European Journal of Medicinal Plants | In silico Analysis of Phytochemicals from Mucuna pruriens (L.) DC against Mycobacterium tuberculosis Causing Tuberculosis. Das, D., Das, S., Pandey, M., & Bhattacharyay, D. European Journal of Medicinal Plants, 31(4), 19-24. DOI:10.9734/ejmp/2020/v31i430226 (2020) |
| European Journal of Medicinal Plants | In silico Analysis of Phytochemicals from Neem Leaves against Sterol 14-alpha Demethylase of Microsporum sp Causing Skin Disease. Das, S., Sahoo, R. K., Sahoo, P. B., Prakash, K. V. D., & Bhattacharyay, D. European Journal of Medicinal Plants, 31(5), 29-33. DOI:10.9734/ejmp/2020/v31i530238 (2020) |
| International knowledge press | In silico ANALYSIS OF PHYTOCHEMICALS FROM Coriandrum sativum AGAINST Cyclopropane-Fatty-Acyl-Phospholipid SYNTHASE OF Lactobacillus casei. RANA, G., PANDA, S., MOHAPATRA, A., PANDEY, M., & BHATTACHARYAY, D. PLANT CELL BIOTECHNOLOGY AND MOLECULAR BIOLOGY, 21(9-10), 6-11. http://www.ikprress.org/index.php/PCBMB/article/view/4995 (2020) |
| International knowledge press | In silico ANALYSIS OF PHYTOCHEMICALS FROM Coriandrum sativum AGAINST MEASLES. PANDA, S., RANA, G., NAYAK, J. K., MISHRA, I., & BHATTACHARYAY, D. PLANT CELL BIOTECHNOLOGY AND MOLECULAR BIOLOGY, 21(9-10), 46-50. Retrieved from http://ikprress.org/index.php/PCBMB/article/view/5006 (2020) |
| MBIMPH | In-silico ANALYSIS OF PHYTOCHEMICALS FROM Linum usitatissimum AGAINST Staphylococcus aureus CAUSING ECZEMA. ROUTRAY, A., SETHI, P. P., SAMAL, R. P., PANDEY, M., BHATTACHARYAY, D. (2020).UTTAR PRADESH JOURNAL OF ZOOLOGY, 41(7), 44-46. Retrieved from https://mbimph.com/index.php/UPJOZ/article/view/1556 (2020) |
| MBIMPH | PREVENTION OF Haemophilus influenza CAUSING BRONCHITIS BY Ocimum tenuiflorum. DAS, D., DAS, S., PANDEY, M., BHATTACHARYAY, D. (2020). UTTAR PRADESH JOURNAL OF ZOOLOGY, 41(6), 59-61. Retrieved from https://www.mbimph.com/index.php/UPJOZ/article/view/1567 (2020) |
| TNSRO | In-silico Analysis of Effects of Stevia Extract on Diabetes. D.Gayatr, Preetha Bhadra. Indian Journal of Natural Sciences. Vol.10 . Issue 60. June 2020 . https://orcid.org/0000-0001-6445-013X (2020) |
| Lecture Notes in Bionformatics (LNBI) | Development of multi-agent technology for prediction of the 'structure-property' dependence of drugs on the basis of modified algorithms of artificial immune systems. Samigulina Galina and Samigulina Zarina. IWBBIO(INTERNATIONAL WORK-CONFERENCE ON BIOINFORMATICS AND BIOMEDICAL ENGINEERING) (2018) |
| Springer Spektrum | AOPERA: A proposed methodology and inventory of effective tools to link chemicals to adverse outcome pathways. Rycroft TE, Foran CM, Thrash A, Cegan JC, Zollinger R, Linkov I, Perkins EJ, Garcia-Reyero N. ALTEX preprint published August 26, 2019, DOI: 10.14573/altex.1906201 (2019) |
| American Chemical Society (ACS) | 1,5-Diaminonaphtalene is a Highly Performing Electron-Transfer Secondary-Reaction Matrix for Laser Desorption Ionization Mass Spectrometry of Indolenine-Based Croconaines. Cosima D. Calvano, Maria Annunziata M. Capozzi, Angela Punzi, Gianluca M. Farinola, Tommaso R. I. Cataldi, and Francesco Palmisano. ACS Omega, 2018, 3 (12), pp 17821–17827, DOI: 10.1021/acsomega.8b02575 (2018) |
| American Chemical Society (ACS) | Propylphenol to Phenol and Propylene over Acidic Zeolites: Role of Shape Selectivity and Presence of Steam. Yuhe Liao, Ruyi Zhong, Ekaterina Makshina, Martin d’Halluin, Yannick van Limbergen, Danny Verboekend, and Bert F. Sels. ACS Catal. 2018, 8, 7861-7878, DOI:10.1021/acscatal.8b01564(2018) |
| American Chemical Society (ACS) | Role of Ligand Straining in Complexation of Eu3+–Am3+ Ions by TPEN and PPDEN, Scalar Relativistic DFT Exploration in Conjunction with COSMO-RS. Sk. Musharaf Ali. ACS Omega 2018, 3, 13104-13116, DOI: 10.1021/acsomega.8b00933 (2018) |
| American Chemical Society (ACS) | Extension of the SAFT-VR Mie EoS To Model Homonuclear Rings and Its Parametrization Based on the Principle of Corresponding States. Erich A. Müller, Andrés Mejía. Langmuir, 2017, 33 (42), pp 11518–11529, DOI: 10.1021/acs.langmuir.7b00976 (2017) |
| American Chemical Society (ACS) | Computing the Diamagnetic Susceptibility and Diamagnetic Anisotropy of Membrane Proteins from Structural Subunits. Mahnoush Babaei, Isaac C. Jones, Kaushik Dayal, Meagan S. Mauter. J. Chem. Theory Comput., 2017, 13 (6), pp 2945–2953, DOI: 10.1021/acs.jctc.6b01251 (2017) |
| ELSEVIER | Triazolopyrimidine and triazolopyridine scaffolds as TDP2 inhibitors. Carlos J.A.Ribeiro, Jayakanth Kankanala, Jiashu Xie, Jessica Williams, Hideki Aihara, Zhengqiang Wang. Bioorganic & Medicinal Chemistry Letters 29 (2019) 257–261, DOI: 10.1016/j.bmcl.2018.11.044 (2019) |
| ELSEVIER | SGC based prediction of the flash point temperature of pure compounds. Tareq A. Albahri, Norah A.M. Esmael. Journal of Loss Prevention in the Process Industries 54, July 2018, Pages 303-311, DOI: 10.1016/j.jlp.2018.05.005 (2018) |
| ELSEVIER | Shape selectivity vapor-phase conversion of lignin-derived 4-ethylphenol to phenol and ethylene over acidic aluminosilicates: Impact of acid properties and pore constraint. Yuhe Liao, Martin d’Halluin, Ekaterina Makshina, Danny Verboekend, Bert F.Sels. Applied Catalysis B: Environmental. 234, 15 October 2018, Pages 117-129, DOI: 10.1016/j.apcatb.2018.04.001 (2018) |
| ELSEVIER | Spontaneous motion of various oil droplets in aqueous solution of trimethyl alkyl ammonium with diffrent carbon chain lengths. Ben Nanzai, Megumi Kato, Manabu Igawa. Colloids and Surfaces A: Physicochemical and Engineering Aspects, Volume 504, 5 September 2016, Pages 154-160, DOI: 10.1016/j.colsurfa.2016.04.063 (2016) |
| ELSEVIER | Electron scattering from C2-C8 symmetric ether molecules. Paresh Modak, Suvam Singh, Jaspreet Kaur, Bobby Antony. International Journal of Mass Spectrometry, 2016, Volume 409, Pages 1-8, DOI: 10.1016/j.ijms.2016.09.002 (2016) |
| Oxford Academic | Plant Cuttings. Nigel Chaffey. Annals of Botany, Volume 121, Issue 6, 11 May 2018, Pages iv–vii, DOI: 10.1093/aob/mcy070 (2018) |
| Royal Society of Chemistry (RSC) | Physical Chemistry of Energy Conversion in Self-propelled Droplets Induced by Dewetting Effect. B. NANZAI, T. BAN. In: Self-organized Motion: Physicochemical Design based on Nonlinear Dynamics, 2018 (2018) |
| Royal Society of Chemistry (RSC) | Nitrile-assistant eutectic electrolytes for cryogenic operation of lithium ion batteries at fast charges and discharges. Yoon-Gyo Cho, Young-Soo Kim, Dong-Gil Sung, Myung-Su Seo, Hyun-Kon Song. Energy Environ. Sci., 2014,7, 1737-1743 DOI: 10.1039/C3EE43029D (2014) |
| Springer | Multi-agent System for Forecasting Based on Modified Algorithms of Swarm Intelligence and Immune Network Modeling. Samigulina G.A., Massimkanova Z.A. In: Agents and Multi-Agent Systems: Technologies and Applications 2018. Jezic G., Chen-Burger YH., Howlett R., Jain L., Vlacic L., Šperka R. (eds) KES-AMSTA-18 2018. Smart Innovation, Systems and Technologies, vol 96. Springer, Cham (2018) |
| Springer | Electron-Transfer Secondary Reaction Matrices for MALDI MS Analysis of Bacteriochlorophyll a in Rhodobacter sphaeroides and Its Zinc and Copper Analogue Pigments. Calvano CD, Ventura G, Trotta M, Bianco G, Cataldi TR, Palmisano F. J Am Soc Mass Spectrom. 2017 Jan, 28(1), 125-135. DOI: 10.1007/s13361-016-1514-x (2017) |
| Springer | A modified scaled variable reduced coordinate (SVRC)-quantitative structure property relationship (QSPR) model for predicting liquid viscosity of pure organic compounds. Seongmin Lee, Kiho Park, Yunkyung Kwon, Dae Ryook Yang. Korean Journal of Chemical Engineering, 2017, 34, 2715-2724, DOI: 10.1007/s11814-017-0173-3 (2017) |
| Springer | Many InChIs and quite some feat. Wendy A. Warr.Journal of Computer-Aided Molecular Design, 2015, Volume 29, Issue 8, pp 681–694, DOI: 10.1007/s10822-015-9854-3 (2015) |
| Taylor & Francis | Microbial growth yield estimates from thermodynamics and its importance for degradation of pesticides and formation of biogenic non-extractable residues. A. L. Brock, M. Kästner, S. Trapp. SAR and QSAR in Environmental Research, Volume 28, 2017, DOI: 10.1080/1062936X.2017.1365762 (2017) |
| Transactions of CAE (Chinese Academy of Engineering) | Test Driving the OCTOPUS TDDFT Computer Program Around NM and RDX. Douglas V. Nance, 2019 International Forum on Frontiers in Energetic Materials, (2019) |
| NCBI | Diversity and Applications of Endophytic Actinobacteria of Plants in Special and Other Ecological Niches. Singh R and Dubey AK. Front. Microbiol. 9:1767. doi: 10.3389/fmicb.2018.01767 (2018) |
| IUCr | The solid-state conformation of the topical antifungal agent O-naphthalen-2-yl N-methyl-N(3-methylphenyl)carbamothioate. Douglas M. Ho and Michael J. Zdilla. Acta Cryst. (2018). C74, 1495–1501 DOI: 10.1107/S2053229618013591(2018) |
| Qazaq university | Construction of an optimal immune network model based on the modified swarm algorithm. G. A. Samigulina, Zh. A. Massimkanova. KazNU Bulletin. Mathematics, Mechanics, Computer Science Series, N.2(98), Aug 2018, Pages 77-87, DOI: 10.26577/jmmcs-2018-2-402 (2018) |
| TEDE | Uma perspectiva da modelagem QSPR para triagem/desenho de catalisadores para a síntese de carbonatos oleoquímicos. Santos, Victor Hugo Jacks Mendes dos. PUCRS(Pontníficia Universidade Católica do Rio Grande do Sul), Available Online at: http://tede2.pucrs.br/tede2/handle/tede/8260 (2018) |
| TAUJA | DETERMINACIÓN DE ESBO EN SIMULANTES. Moreno-Infantes, Rosa L.. UJA(Universidad de Jaén), Available Online at: https://hdl.handle.net/10953.1/8417 (2018) |
| NKU | Aspartamın yapay reseptörlere dayalı moleküler baskılı polimerleri ve moleküler modellenmesi. Sevindik, Yunus. Namık Kemal University Institutional Repository, Available Online at: http://hdl.handle.net/20.500.11776/2622 (2018) |
| J-STAGE | A Quantitative Structure-Property Relationship Model for Predicting the Critical Pressures of Organic Compounds Containing Oxygen, Sulfur, and Nitrogen. Ji Ye Oh, Kiho Park, Yangsoo Kim, Tae-Yun Park, Dae Ryook Yang. Journal of Chemical Engineering of Japan, Vol. 50, No. 6, pp. 1–11, 2017, DOI:10.1252/jcej.16we367 (2017) |
| ΣΥΝΔΕΣΜΟΣ ΕΛΛΗΝΙΚΩΝ ΑΚΑΔΗΜΑΪΚΩΝ ΒΙΒΛΙΟΘΗΚΩΝ | Εργαστηριακές ασκήσεις κλινικής χημείας. Karkalousos, P., Zoi, G., Kroupis, C., Papaioannou, A., Plageras, P., Spyropoulos, V., Tsotsou, G., Fountzoula, C. 2015. [ebook] Athens:Hellenic Academic Libraries Link. Available Online at: http://hdl.handle.net/11419/5382 |
| ProQuest | Multi-Scale Modeling of Polymer Resins, Thermosets, and Fibers. Pervaje, Amulya K, http://www.lib.ncsu.edu/resolver/1840.20/36796 (2019) |
| ProQuest | The development of guidance for solving polymer-penetrant diffusion problems in marine hardware. Rice, Matthew Aaron. Master Thesis. University of Rhode Island, ProQuest Dissertations Publishing, 2015. |
| Wiley | A New Kaempferol-based Ru(II) Coordination Complex, Ru(kaem)Cl(DMSO)3: Structure and Absorption–Emission Spectroscopy Study. Mingwei Shao, Jongback Gang, Sanghyo Kim, Minyoung Yoon. Bull. Korean Chem. Soc., 2016, 37: 1625–1631. DOI: 10.1002/bkcs.10916 (2016) |
| US | Electroless copper plating compositions. Meng Qi,Sze Wei Chum,Ping Ling Li. United States Patent 10060034 (2018) |
PATENTS LIST
| 2013.05.20 | Multiple Linear Regression―Artificial Neural Network Model Predicting Ideal Gas Absolute Entropy of Pure Organic Compound for Normal State |
|---|---|
| 2013.10.29 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Acentric Factor of Pure Organic Compound |
| 2013.10.29 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Critical Pressure of Pure Organic Compound |
| 2013.10.29 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Critical Temperature of Pure Organic Compound |
| 2013.10.29 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Critical Volume of Pure Organic Compound |
| 2013.10.29 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Energesis of Ideal Gas of Pure Organic Compound |
| 2013.10.29 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Enthalpy of Fusion at Melting Point of Pure Organic Compound |
| 2013.10.29 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Saturated Liquid Density of Pure rganic Compound at 298.15K |
| 2013.09.24 | Multiple Linear Regression―Artificial Neural Network Hybrid Model Predicting Normal Boiling Point of Pure Organic Compound |
| 2013.09.24 | Multiple Linear Regression―Artificial Neural Network Hybrid Model Predicting Refractive Index of Pure Organic Compound |
| 2013.05.20 | Multiple Linear Regression―Artificial Neural Network Hybrid Model Predicting Solubility Index of Organic Compound |
| 2013.05.20 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Standard State Absolute Entropy of Pure Organic Compound |
| 2013.05.20 | Multiple Linear Regression―Artificial Neural Network Model Predicting Standard State Enthalpy of Formation of Pure Organic Compound |
| 2013.07.18 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Magnetic Susceptibility of Pure Organic Compound |
| 2013.08.21 | Multiple Linear Regression―Artificial Neural Network Model Predicting Polarizability of Pure Organic Compound |
| 2013.05.20 | Multiple Linear Regression―Artificial Neural Network Hybrid Model Predicting Ionizing Energy of Pure Organic Compound |
| 2013.07.18 | Multiple Linear Regression Model Predicting Electron Affinity of Pure Organic Compound |
| 2013.08.09 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Parachor of Pure Organic Compound |
| 2013.08.21 | Multiple Linear Regression―Artificial Neural Network Model Predicting Flash Point of Pure Organic Compound |
| 2013.05.20 | Multiple Linear Regression- Artificial Neural Network Hybrid Model Predicting Lower Flammability Limit Temperature of Pure Organic Compound |
| 2013.08.06 | Multiple Linear Regression―Artificial Neural Network Hybrid Model Predicting Lower Flammability Limit Volume Percent of Organic Compound |
| 2013.09.24 | Multiple Linear Regression―Artificial Neural Network Hybrid Model Predicting Upper Flammability Limit Temperature of Organic Compound |
| 2013.08.21 | Multiple Linear Regression―Artificial Neural Network Hybrid Model Predicting Upper Flammability Limit Volume Percent of Pure Organic Compound |
| 2013.05.20 | Multiple Linear Regression―Artificial Neural Network Hybrid Model Predicting Liquid Density of Pure Organic Compound for Normal Boiling Point |
| 2013.09.24 | Multiple Linear Regression―Artificial Neural Network Hybrid Model Predicting Heat of Vaporization of Pure Organic Compound for 298K |
| 2013.09.24 | Multiple Linear Regression―Artificial Neural Network Hybrid Model Predicting Heat of Vaporization of Pure Organic Compound at Normal Boiling Point |
| 2013.08.06 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Octanol-Water Partition Coefficient of Pure Organic Compound |
| 2013.05.20 | Multiple Linear Regression-Artificial Neural Network Hybrid Model Predicting Water Solubility of Pure Organic Compound |
| 2013.04.23 | Multiple Linear Regression―Artificial Neural Network Hybrid Model Predicting Heat Capacity of Ideal Gas of Organic Compound |
| 2013.10.29 | SVRC Model Predicting Heat Capacity of Liquid of Pure Organic Compound |
| 2013.05.20 | SVRC Model Predicting Evaporation Heat of Pure Organic Compound |
| 2013.05.20 | SVRC Model Predicting Saturated Liquid Density of Pure Organic Compound |
| 2013.10.29 | QSPR Model Predicting Surface Tension of Liquid of Pure Organic Compound |
| 2013.08.27 | SVRC Model Predicting Thermal Conductivity of Liquid of Pure Organic Compound |
| 2013.08.06 | SVRC Model Predicting Thermal Conductivity of Gas of Pure Organic Compound |
| 2013.04.23 | SVRC Model Predicting Vapor Pressure of Liquid of Pure Organic Compound |
| 2013.09.24 | SVRC Model Predicting Liquid Viscosity of Pure Organic |
| 2013.09.24 | SVRC Model Predicting Gas Viscosity of Pure Organic |
| 2013.05.20 | Mathematical Model Predicting Second Virial Coefficient of Pure Organic Compound Through Boyle Temperature Prediction |
| 2013.05.02 | Automatic Method Using Quantum Mechanics Calculation Program and Materials Property Predictive Module and System therefor |
| 2014.03.12 | Method for Predicting a Property of Compound and System for Predicting a Property of Compound |