Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands-Reference-Cited by-同舟云学术

Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands

Published:2005-04-19 Issue:3 Volume:45 Page:624-633
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

García-Sosa Alfonso T.¹,Firth-Clark Stuart¹,Mancera Ricardo L.¹

Affiliation:

1. Department of Pharmacology, University of Cambridge, Tennis Court Road, Cambridge CB2 1PD, U.K., De Novo Pharmaceuticals, Compass House, Vision Park, Histon, Cambridge CB4 9ZR, U.K., and Western Australian Biomedical Research Institute, School of Biomedical Sciences and School of Pharmacy, Curtin University of Technology, GPO Box U1987, Perth WA 6865, Australia

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci049694b

Reference38 articles.

1. Application and Limitations of X-ray Crystallographic Data in Structure-Based Ligand and Drug Design

2. Relibase: Design and Development of a Database for Comprehensive Analysis of Protein–Ligand Interactions

3. Mass spectrometric and thermodynamic studies reveal the role of water molecules in complexes formed between SH2 domains and tyrosyl phosphopeptides

4. Rejto, P. A.; Verkhivker, G. M. Mean field analysis of FKBP12 complexes with FK506 and rapamycin: Implications for a role of crystallographic water molecules in molecular recognition and specificity.Proteins: Struct.Funct., Genet.199728, 313−324.

Cited by 46 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Prediction of local thermodynamics of water in and around endo-functionalized molecular tube receptors: An approach using grid inhomogeneous solvation theory;Journal of Molecular Liquids;2021-07

2. A Fragmenting Protocol with Explicit Hydration for Calculation of Binding Enthalpies of Target-Ligand Complexes at a Quantum Mechanical Level;International Journal of Molecular Sciences;2019-09-06

3. Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors;Journal of Chemical Information and Modeling;2019-07-05

4. Multi-Body Interactions in Molecular Docking Program Devised with Key Water Molecules in Protein Binding Sites;Molecules;2018-09-11

5. Flavonoids as Putative Epi-Modulators: Insight into Their Binding Mode with BRD4 Bromodomains Using Molecular Docking and Dynamics;Biomolecules;2018-07-23