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

Research Article

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

Research Article

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

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