Search Result "Gasteiger charges"
Natural Compounds as Inhibitors of SARS-CoV-2 Main Protease (3CLpro): A Molecular Docking and Simulation Approach to Combat COVID-19
Journal: Current Pharmaceutical Design
Volume: 27 Issue: 33 Year: 2021 Page: 3577-3589
Author(s): Md. Tabish Rehman,Mohamed F. AlAjmi,Afzal Hussain
A Survey of Quantitative Descriptions of Molecular Structure
Journal: Current Topics in Medicinal Chemistry
Volume: 12 Issue: 18 Year: 2012 Page: 1946-1956
Author(s): Rajarshi Guha,Egon Willighagen
Chemistry in Proteomics: An Interplay between Classical Methods in Chemical Modification of Proteins and Mass Spectrometry at the Cutting Edge
Journal: Current Proteomics
Volume: 3 Issue: 1 Year: 2006 Page: 33-54
Author(s): Takashi Nakazawa
First Report on Exploring Structural Requirements of 1,2,3,4- Tetrahydroacridin-9(10H)-one Analogs as Antimalarials Using Multiple QSAR Approaches: Descriptor-Based QSAR, CoMFA-CoMSIA 3DQSAR, HQSAR and G-QSAR Approaches
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 16 Issue: 1 Year: 2013 Page: 7-21
Author(s): Probir Kumar Ojha,Kunal Roy
Calculating the Protonation States of Proteins and Small Molecules: Implications to Ligand-Receptor Interactions
Journal: Current Computer-Aided Drug Design
Volume: 4 Issue: 3 Year: 2008 Page: 169-179
Author(s): Rooplekha Mitra, Radhey Shyam, Indranil Mitra, Maria A. Miteva, Emil Alexov
Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization
Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 23 Year: 2017 Page: 2663-2680
Author(s): Alejandro Crespo,Agustina Rodriguez-Granillo,Victoria T. Lim
A 3D-QSAR Study on Betulinic Acid Derivatives as Anti-Tumor Agents and the Synthesis of Novel Derivatives for Modeling Validation
Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 17 Issue: 4 Year: 2017 Page: 566-575
Author(s): Weimin Ding,Sheng Zhang,Meixuan Zhu,Shaoming Wang,Tao Xu,Haijing Qu,Tao Yu,Xiufeng Yan,Yang Wang
The Applicability of Molecular Descriptors for Designing an Electrospray Ionization Mass Spectrometry Compatible Library for Drug Discovery
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 15 Issue: 1 Year: 2012 Page: 806-815
Author(s): Jennifer C. Copeland, Levi J. Zehr, Ronald L. Cerny, Robert Powers
QSAR Studies on the Bioactivity of Plasmodium falciparum Glucose-6- Phosphate Dehydrogenase Inhibitors
Journal: Letters in Drug Design & Discovery
Volume: 12 Issue: 9 Year: 2015 Page: 728-735
Author(s): Xiaoli Hou,Yue Kong,Maolin Wang,Aixia Yan
Physicochemical Effects in the Representation of Molecular Structures for Drug Designing
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 3 Issue: 8 Year: 2003 Page: 789-796
Author(s): Johann Gasteiger