Search Result "RosettaLigand"


Accounting for Induced-Fit Effects in Docking: What is Possible and What is Not?

Journal: Current Topics in Medicinal Chemistry
Volume: 11 Issue: 2 Year: 2011 Page: 179-191
Author(s): Christoph A. Sotriffer

Rational Drug Design: The Search for Ras Protein Hydrolysis Intermediate Conformation Inhibitors with Both Affinity and Specificity

Journal: Current Pharmaceutical Design
Volume: 19 Issue: 12 Year: 2013 Page: 2246-2258
Author(s): Xiliang Zheng,Zuojia Liu,Dan Li,Erkang Wang,Jin Wang

Review Article

Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations

Journal: Current Medicinal Chemistry
Volume: 26 Issue: 42 Year: 2019 Page: 7598-7622
Author(s): Xiao Hu,Irene Maffucci,Alessandro Contini

From Laptop to Benchtop to Bedside: Structure-based Drug Design on Protein Targets

Journal: Current Pharmaceutical Design
Volume: 18 Issue: 9 Year: 2012 Page: 1217-1239
Author(s): Lu Chen, John K. Morrow, Hoang T. Tran, Sharangdhar S. Phatak, Lei Du-Cuny, Shuxing Zhang

Review Article

Structure-Based Drug Design Strategies and Challenges

Journal: Current Topics in Medicinal Chemistry
Volume: 18 Issue: 12 Year: 2018 Page: 998-1006
Author(s): Xin Wang,Ke Song,Li Li,Lijiang Chen

Role of Ensemble Conformational Sampling Using Molecular Docking & Dynamics in Drug Discovery

Ebook: Frontiers in Computational Chemistry
Volume: 6 Year: 2022
Author(s):
Doi: 10.2174/9789815036848122060004

Modeling Reality for Optimal Docking of Small Molecules to Biological Targets

Journal: Current Computer-Aided Drug Design
Volume: 5 Issue: 4 Year: 2009 Page: 241-263
Author(s): Christopher R. Corbeil, Eric Therrien, Nicolas Moitessier

Review Article

A Perspective on Water Site Prediction Methods for Structure Based Drug Design

Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 23 Year: 2017 Page: 2599-2616
Author(s): Alan P. Graves,Ian D. Wall,Colin M. Edge,James M. Woolven,Guanglei Cui,Armelle Le Gall,Xuan Hong,Kaushik Raha,Eric S. Manas

Review Article

Structure-Based Drug Discovery Accelerated by Many-Core Devices

Journal: Current Drug Targets
Volume: 17 Issue: 1 Year: 2016 Page: 1595-1609
Author(s): Wei Feinstein, Michal Brylinski

Molecular Recognition and Drug-Lead Identification: What Can Molecular Simulations Tell Us?

Journal: Current Medicinal Chemistry
Volume: 17 Issue: 1 Year: 2010 Page: 25-41
Author(s): G. Morra, A. Genoni, M. A.C. Neves, K. M. Merz Jr., G. Colombo

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