Artificial intelligence and machine learning‐aided drug discovery in central nervous system diseases: State‐of‐the‐arts and future directions
Neurological disorders significantly outnumber diseases in other therapeutic areas.
However, developing drugs for central nervous system (CNS) disorders remains the most …
However, developing drugs for central nervous system (CNS) disorders remains the most …
A practical guide to machine-learning scoring for structure-based virtual screening
Abstract Structure-based virtual screening (SBVS) via docking has been used to discover
active molecules for a range of therapeutic targets. Chemical and protein data sets that …
active molecules for a range of therapeutic targets. Chemical and protein data sets that …
[HTML][HTML] New machine learning and physics-based scoring functions for drug discovery
Scoring functions are essential for modern in silico drug discovery. However, the accurate
prediction of binding affinity by scoring functions remains a challenging task. The …
prediction of binding affinity by scoring functions remains a challenging task. The …
Delta machine learning to improve scoring-ranking-screening performances of protein–ligand scoring functions
Protein–ligand scoring functions are widely used in structure-based drug design for fast
evaluation of protein–ligand interactions, and it is of strong interest to develop scoring …
evaluation of protein–ligand interactions, and it is of strong interest to develop scoring …
[HTML][HTML] Comparing AutoDock and Vina in ligand/decoy discrimination for virtual screening
AutoDock and Vina are two of the most widely used protein–ligand docking programs. The
fact that these programs are free and available under an open source license, also makes …
fact that these programs are free and available under an open source license, also makes …
Combined strategies in structure-based virtual screening
The identification and optimization of lead compounds are inalienable components in drug
design and discovery pipelines. As a powerful computational approach for the identification …
design and discovery pipelines. As a powerful computational approach for the identification …
[HTML][HTML] Cytoplasmic DNA sensing by KU complex in aged CD4+ T cell potentiates T cell activation and aging-related autoimmune inflammation
Aging is associated with DNA accumulation and increased homeostatic proliferation of
circulating T cells. Although these attributes are associated with aging-related autoimmunity …
circulating T cells. Although these attributes are associated with aging-related autoimmunity …
ToDD: Topological compound fingerprinting in computer-aided drug discovery
In computer-aided drug discovery (CADD), virtual screening (VS) is used for comparing a
library of compounds against known active ligands to identify the drug candidates that are …
library of compounds against known active ligands to identify the drug candidates that are …
Beware of simple methods for structure-based virtual screening: the critical importance of broader comparisons
VK Tran-Nguyen, PJ Ballester - Journal of Chemical Information …, 2023 - ACS Publications
We discuss how data unbiasing and simple methods such as protein-ligand Interaction
FingerPrint (IFP) can overestimate virtual screening performance. We also show that IFP is …
FingerPrint (IFP) can overestimate virtual screening performance. We also show that IFP is …
[HTML][HTML] SCORCH: Improving structure-based virtual screening with machine learning classifiers, data augmentation, and uncertainty estimation
Introduction The discovery of a new drug is a costly and lengthy endeavour. The
computational prediction of which small molecules can bind to a protein target can …
computational prediction of which small molecules can bind to a protein target can …