Machine learning in drug discovery: a review
This review provides the feasible literature on drug discovery through ML tools and
techniques that are enforced in every phase of drug development to accelerate the research …
techniques that are enforced in every phase of drug development to accelerate the research …
Artificial intelligence and machine learning technology driven modern drug discovery and development
C Sarkar, B Das, VS Rawat, JB Wahlang… - International Journal of …, 2023 - mdpi.com
The discovery and advances of medicines may be considered as the ultimate relevant
translational science effort that adds to human invulnerability and happiness. But advancing …
translational science effort that adds to human invulnerability and happiness. But advancing …
Protein structure-based drug design: from docking to molecular dynamics
P Śledź, A Caflisch - Current opinion in structural biology, 2018 - Elsevier
Highlights•High-throughput docking of small molecules is very successful in hit identification,
particularly for screening mainly rigid fragments.•Classical force fields with implicit solvent …
particularly for screening mainly rigid fragments.•Classical force fields with implicit solvent …
Molecular docking and structure-based drug design strategies
Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …
methods, within a variety of drug discovery programs, to study complex biological and …
RNA structural dynamics as captured by molecular simulations: a comprehensive overview
With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …
pluripotent chemical species in molecular biology, and its functions are intimately linked to …
Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power
Z Wang, H Sun, X Yao, D Li, L Xu, Y Li… - Physical Chemistry …, 2016 - pubs.rsc.org
As one of the most popular computational approaches in modern structure-based drug
design, molecular docking can be used not only to identify the correct conformation of a …
design, molecular docking can be used not only to identify the correct conformation of a …
Evaluation of AutoDock and AutoDock Vina on the CASF-2013 benchmark
T Gaillard - Journal of chemical information and modeling, 2018 - ACS Publications
Computer-aided protein–ligand binding predictions are a valuable help in drug discovery.
Protein–ligand docking programs generally consist of two main components: a scoring …
Protein–ligand docking programs generally consist of two main components: a scoring …
From machine learning to deep learning: Advances in scoring functions for protein–ligand docking
Molecule docking has been regarded as a routine tool for drug discovery, but its accuracy
highly depends on the reliability of scoring functions (SFs). With the rapid development of …
highly depends on the reliability of scoring functions (SFs). With the rapid development of …
Merging ligand-based and structure-based methods in drug discovery: An overview of combined virtual screening approaches
Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …
of computational approaches, which are generally classified as ligand-based (LB) and …