Search Result "MM/GBSA rescoring"
A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin
Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 14 Year: 2017 Page: 1631-1639
Author(s): Xiaohua Zhang,Horacio Perez-Sanchez,Felice C. Lightstone
Identification of Novel GSK1070916 Analogs as Potential Aurora B Inhibitors: Insights from Molecular Dynamics and MM/GBSA Based Rescoring
Journal: Letters in Drug Design & Discovery
Volume: 12 Issue: 1 Year: 2015 Page: 2-13
Author(s): Faraz Shaikh,Soumendranath Bhakat,Abhishek Thakur,Ashish Radadiya,Mahmoud E. S. Soliman,Anamik Shah
Development of Anti-HIV Activity Models of Lysine Sulfonamide Analogs: A QSAR Perspective
Journal: Current Computer-Aided Drug Design
Volume: 8 Issue: 1 Year: 2012 Page: 70-82
Author(s): Rajagopalan Muthukumaran, Balasubramanian Sangeetha, Ramaswamy Amutha, Premendu P. Mathur
Current State-of-the-art for Quantum Mechanics-based Methods in Drug Design
Ebook: New Developments in Medicinal Chemistry
Volume: 1 Year: 2010
Author(s): Carlton Anthony Taft,Carlos Henrique Tomich de Paula da Silva
Doi: 10.2174/978160805127411001010001
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
Transforming Non-Selective Angiotensin-Converting Enzyme Inhibitors in C- and N-domain Selective Inhibitors by Using Computational Tools
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 20 Issue: 14 Year: 2020 Page: 1436-1446
Author(s): Sergio Alfaro,Carlos Navarro-Retamal,Julio Caballero
Identification of Novel IRAK-4 Inhibitors Through Pharmacophore Modeling, Atom-based 3D-QSAR, Docking Strategies and Molecular Dynamics Simulation
Journal: Letters in Drug Design & Discovery
Volume: 13 Issue: 9 Year: 2016 Page: 879-887
Author(s): Liangliang Zhong, Lu Zhou, Yahui Tian, Rong You
In Silico Study of Flavonoids as DPP-4 and α-glucosidase Inhibitors
Journal: Letters in Drug Design & Discovery
Volume: 15 Issue: 6 Year: 2018 Page: 634-642
Author(s): Jasmin Kaur,Ramit Singla,Vikas Jaitak
Reliability of Virtual Screening Methods in Prediction of PDE4Binhibitor Activity
Journal: Current Drug Discovery Technologies
Volume: 12 Issue: 2 Year: 2015 Page: 117-126
Author(s): Victoria Shubina,Sanna Niinivehmas,Olli T. Pentikainen
Roles of Accelerated Molecular Dynamics Simulations in Predictions ofBinding Kinetic Parameters
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 24 Issue: 14 Year: 2024 Page: 1323-1333
Author(s):