Search Result "molecularstructure descriptors"
The Monte Carlo Method Based on Eclectic Data as an Efficient Tool for Predictions of Endpoints for Nanomaterials - Two Examples of Application
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 18 Issue: 4 Year: 2015 Page: 376-386
Author(s): Andrey A. Toropov, Alla P. Toropova, Aleksandar M. Veselinovic, Jovana B. Veselinovic, Karel Nesmerak, Ivan Raska, Pablo R. Duchowicz, Eduardo A. Castro, Valentin O. Kudyshkin, Danuta Leszczynska, Jerzy Leszczynski
The Present Utility and Future Potential for Medicinal Chemistry of QSAR / QSPR with Whole Molecule Descriptors
Journal: Current Topics in Medicinal Chemistry
Volume: 2 Issue: 1 Year: 2002 Page: 1333-1356
Author(s): Alan R. Katritzky, Dan C. Fara, Ruslan O. Petrukhin, Douglas B. Tatham, Uko Maran, Andre Lomaka, Mati Karelson
Reliability of logP Predictions Based on Calculated Molecular Descriptors: A Critical Review
Journal: Current Medicinal Chemistry
Volume: 9 Issue: 2 Year: 2002 Page: 1819-1829
Author(s): D. Eros, I. Kovesdi, L. Orfi, K. Takacs-Novak, Gy. Acsady, Gy. Keri
Studies on the IC50 of Metabolically Stable 1-(3,3-diphenylpropyl)- piperidinyl Amides and Ureas as Human CCR5 Receptor Antagonists Based on QSAR
Journal: Letters in Drug Design & Discovery
Volume: 17 Issue: 8 Year: 2020 Page: 1036-1046
Author(s): Yutao Zhao,Xiaoqian Liu,Jing Ouyang,Yan Wang,Shanyu Xu,Dongdong Tian,Hongzong Si
Prediction of Oral Acute Toxicity of Organophosphates Using QSAR Methods
Journal: Current Computer-Aided Drug Design
Volume: 17 Issue: 1 Year: 2021 Page: 38-56
Author(s): Mina Kianpour,Esmat Mohammadinasab,Tahereh M. Isfahani
CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs
Journal: Current Drug Safety
Volume: 7 Issue: 4 Year: 2012 Page: 257-261
Author(s): Andrey A. Toropov,Alla P. Toropova,Bakhtiyor F. Rasulev,Emilio Benfenati,Giuseppina Gini,Danuta Leszczynska,Jerzy Leszczynski
A New Group Contribution Approach to the Calculation of LogP
Journal: Current Computer-Aided Drug Design
Volume: 1 Issue: 1 Year: 2005 Page: 3-9
Author(s): Hao Zhu, Aleksander Sedykh, Suman K. Chakravarti, Gilles Klopman
Use of Quasi-SMILES and Monte Carlo Optimization to Develop Quantitative Feature Property/Activity Relationships (QFPR/QFAR) for Nanomaterials
Journal: Current Topics in Medicinal Chemistry
Volume: 15 Issue: 18 Year: 2015 Page: 1837-1844
Author(s): Andrey A. Toropov,Robert Rallo,Alla P. Toropova
Computational Aspects of Organochlorine Compounds: DFT Study and Molecular Docking Calculations
Ebook: Computational Toxicology for Drug Safety and a Sustainable Environment
Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815196986123010009
Comparative QSAR Based on Neural Networks for the Anti-HIV Activity of HEPT Derivatives
Journal: Current Pharmaceutical Design
Volume: 9 Issue: 2 Year: 2003 Page: 1817-1826
Author(s): L. Douali, D. Villemin, D. Cherqaoui