Using diverse potentials and scoring functions for the development of improved machine-learned models for protein–ligand affinity and docking pose prediction-Reference-Cited by-同舟云学术

Using diverse potentials and scoring functions for the development of improved machine-learned models for protein–ligand affinity and docking pose prediction

Published:2021-10-28 Issue:11 Volume:35 Page:1095-1123
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Demerdash Omar N. A.^ORCID

Funder

Battelle

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

https://link.springer.com/content/pdf/10.1007/s10822-021-00423-4.pdf

Reference98 articles.

1. Wang RX et al (2004) The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures. J Med Chem 47(12):2977–2980

2. Wang RX et al (2005) The PDBbind database: methodologies and updates. J Med Chem 48(12):4111–4119

3. Cheng TJ et al (2009) Comparative assessment of scoring functions on a diverse test set. J Chem Inf Model 49(4):1079–1093

4. Li Y et al (2014) Comparative assessment of scoring functions on an updated benchmark: 1. Compilation of the test set. J Chem Inf Model 54(6):1700–1716

5. Liu ZH et al (2015) PDB-wide collection of binding data: current status of the PDBbind database. Bioinformatics 31(3):405–412

Cited by 3 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. Drugging the entire human proteome: Are we there yet?;Drug Discovery Today;2024-03

2. Conserved Sites and Recognition Mechanisms of T1R1 and T2R14 Receptors Revealed by Ensemble Docking and Molecular Descriptors and Fingerprints Combined with Machine Learning;Journal of Agricultural and Food Chemistry;2023-04-03

3. Exploring the role of plant lysin motif receptor-like kinases in regulating plant-microbe interactions in the bioenergy crop Populus;Computational and Structural Biotechnology Journal;2023