CANDOCK: Chemical atomic network-based hierarchical flexible docking algorithm using generalized statistical potentials
Small-molecule docking has proven to be invaluable for drug design and discovery.
However, existing docking methods have several limitations such as improper treatment of …
However, existing docking methods have several limitations such as improper treatment of …
A cascade graph convolutional network for predicting protein–ligand binding affinity
Accurate prediction of binding affinity between protein and ligand is a very important step in
the field of drug discovery. Although there are many methods based on different …
the field of drug discovery. Although there are many methods based on different …
Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction
Abstract Structure-based virtual screenings (SBVSs) play an important role in drug discovery
projects. However, it is still a challenge to accurately predict the binding affinity of an …
projects. However, it is still a challenge to accurately predict the binding affinity of an …
[HTML][HTML] Virtual screening approach to identifying influenza virus neuraminidase inhibitors using molecular docking combined with machine-learning-based scoring …
In recent years, an epidemic of the highly pathogenic avian influenza H7N9 virus has
persisted in China, with a high mortality rate. To develop novel anti-influenza therapies, we …
persisted in China, with a high mortality rate. To develop novel anti-influenza therapies, we …
Reducing false positive rate of docking-based virtual screening by active learning
Abstract Machine learning-based scoring functions (MLSFs) have become a very favorable
alternative to classical scoring functions because of their potential superior screening …
alternative to classical scoring functions because of their potential superior screening …
Development and evaluation of MM/GBSA based on a variable dielectric GB model for predicting protein–ligand binding affinities
In structure-based drug design (SBDD), the molecular mechanics generalized Born surface
area (MM/GBSA) approach has been widely used in ranking the binding affinity of small …
area (MM/GBSA) approach has been widely used in ranking the binding affinity of small …
Synthesis, carbonic anhydrase inhibition, anticancer activity, and molecular docking studies of 1, 3, 4-oxadiazole derivatives
In this work, we have synthesized various organic compounds possessing 1, 3, 4-oxadiazole
as a core structure and the structure of the newly synthesized target compounds has been …
as a core structure and the structure of the newly synthesized target compounds has been …
TSSF-hERG: A machine-learning-based hERG potassium channel-specific scoring function for chemical cardiotoxicity prediction
J Meng, L Zhang, L Wang, S Li, D Xie, Y Zhang, H Liu - Toxicology, 2021 - Elsevier
The human ether-à-go-go-related gene (hERG) encodes the Kv11. 1 voltage-gated
potassium ion (K+) channel that conducts the rapidly activating delayed rectifier current (I Kr) …
potassium ion (K+) channel that conducts the rapidly activating delayed rectifier current (I Kr) …
[HTML][HTML] WADDAICA: A webserver for aiding protein drug design by artificial intelligence and classical algorithm
Artificial intelligence can train the related known drug data into deep learning models for
drug design, while classical algorithms can design drugs through established and …
drug design, while classical algorithms can design drugs through established and …
Comprehensive evaluation of the MM-GBSA method on bromodomain-inhibitor sets
SS Çınaroğlu, E Timuçin - Briefings in Bioinformatics, 2020 - academic.oup.com
Abstract MM-PB/GBSA methods represent a higher-level scoring theory than docking. This
study reports an extensive testing of different MM-GBSA scoring schemes on two …
study reports an extensive testing of different MM-GBSA scoring schemes on two …