Visualizing protein–ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site-Reference-Cited by-同舟云学术

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Visualizing protein–ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site

Published:2019-04-15 Issue:5 Volume:33 Page:461-475
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Raza Saad,Ranaghan Kara E.,van der Kamp Marc W.,Woods Christopher J.,Mulholland Adrian J.,Azam Syed Sikander

Funder

International Science Foundation

Higher Education Commision, Pakistan

Engineering and Physical Sciences Research Council

Biotechnology and Biological Sciences Research Council

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

http://link.springer.com/content/pdf/10.1007/s10822-019-00200-4.pdf

Reference60 articles.

1. Anderson AC (2003) The process of structure-based drug design. Chem Biol 10:787–797

2. Connor MO, Deeks HM, Dawn E et al (2018) Sampling molecular conformations and dynamics in a multi-user virtual reality framework. Sci Adv 4(6):eaat2731

3. Jorgensen WL (2009) Efficient drug lead discovery and optimization. Acc Chem Res 42:724–733

4. Amaro RE, Mulholland AJ (2018) Multiscale methods in drug design bridge chemical and biological complexity in the search for cures. Nat Rev Chem 2:148

5. Huggins DJ, Biggin PC, Dämgen MA et al (2018) Biomolecular simulations: from dynamics and mechanisms to computational assays of biological activity. Wiley Interdiscip Rev Comput Mol Sci. https://doi.org/10.1002/wcms.1393

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