Role of computer-aided drug design in modern drug discovery
Drug discovery utilizes chemical biology and computational drug design approaches for the
efficient identification and optimization of lead compounds. Chemical biology is mostly …
efficient identification and optimization of lead compounds. Chemical biology is mostly …
Recognizing pitfalls in virtual screening: a critical review
The aim of virtual screening (VS) is to identify bioactive compounds through computational
means, by employing knowledge about the protein target (structure-based VS) or known …
means, by employing knowledge about the protein target (structure-based VS) or known …
New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays
JB Baell, GA Holloway - Journal of medicinal chemistry, 2010 - ACS Publications
This report describes a number of substructural features which can help to identify
compounds that appear as frequent hitters (promiscuous compounds) in many biochemical …
compounds that appear as frequent hitters (promiscuous compounds) in many biochemical …
Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction
A central quantity of interest in molecular biology and medicine is the free energy of binding
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding …
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding …
Improving structure-based virtual screening with ensemble docking and machine learning
One of the main challenges of structure-based virtual screening (SBVS) is the incorporation
of the receptor's flexibility, as its explicit representation in every docking run implies a high …
of the receptor's flexibility, as its explicit representation in every docking run implies a high …
Computational identification of a transiently open L1/S3 pocket for reactivation of mutant p53
The tumour suppressor p53 is the most frequently mutated gene in human cancer.
Reactivation of mutant p53 by small molecules is an exciting potential cancer therapy …
Reactivation of mutant p53 by small molecules is an exciting potential cancer therapy …
Software and resources for computational medicinal chemistry
Computer-aided drug design plays a vital role in drug discovery and development and has
become an indispensable tool in the pharmaceutical industry. Computational medicinal …
become an indispensable tool in the pharmaceutical industry. Computational medicinal …
Docking validation resources: protein family and ligand flexibility experiments
A database consisting of 780 ligand− receptor complexes, termed SB2010, has been
derived from the Protein Databank to evaluate the accuracy of docking protocols for …
derived from the Protein Databank to evaluate the accuracy of docking protocols for …
Overcoming chemical, biological, and computational challenges in the development of inhibitors targeting protein-protein interactions
Protein-protein interactions (PPIs) underlie the majority of biological processes, signaling,
and disease. Approaches to modulate PPIs with small molecules have therefore attracted …
and disease. Approaches to modulate PPIs with small molecules have therefore attracted …
Novel allosteric sites on Ras for lead generation
Aberrant Ras activity is a hallmark of diverse cancers and developmental diseases.
Unfortunately, conventional efforts to develop effective small molecule Ras inhibitors have …
Unfortunately, conventional efforts to develop effective small molecule Ras inhibitors have …