Use of molecular docking computational tools in drug discovery
Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …
Since first being developed in the 1980s, advancements in the power of computer hardware …
Kinase inhibitors: the road ahead
Receptor tyrosine kinase signalling pathways have been successfully targeted to inhibit
proliferation and angiogenesis for cancer therapy. However, kinase deregulation has been …
proliferation and angiogenesis for cancer therapy. However, kinase deregulation has been …
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
G Madhavi Sastry, M Adzhigirey, T Day… - Journal of computer …, 2013 - Springer
Abstract Structure-based virtual screening plays an important role in drug discovery and
complements other screening approaches. In general, protein crystal structures are …
complements other screening approaches. In general, protein crystal structures are …
Relative binding free energy calculations in drug discovery: recent advances and practical considerations
Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …
of structure-based drug design for decades due to the putative value it would bring to the …
Binding affinity via docking: fact and fiction
In 1982, Kuntz et al. published an article with the title “A Geometric Approach to
Macromolecule-Ligand Interactions”, where they described a method “to explore …
Macromolecule-Ligand Interactions”, where they described a method “to explore …
Structure-based virtual screening for drug discovery: principles, applications and recent advances
Structure-based drug discovery (SBDD) is becoming an essential tool in assisting fast and
cost-efficient lead discovery and optimization. The application of rational, structure-based …
cost-efficient lead discovery and optimization. The application of rational, structure-based …
A medicinal chemist's guide to molecular interactions
Molecular recognition in biological systems relies on the existence of specific attractive
interactions between two partner molecules. Structure-based drug design seeks to identify …
interactions between two partner molecules. Structure-based drug design seeks to identify …
Decision making in structure-based drug discovery: visual inspection of docking results
Molecular docking is a computational method widely used in drug discovery. Due to the
inherent inaccuracies of molecular docking, visual inspection of binding modes is a crucial …
inherent inaccuracies of molecular docking, visual inspection of binding modes is a crucial …
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 …
Regulation of protein-ligand binding affinity by hydrogen bond pairing
Hydrogen (H)-bonds potentiate diverse cellular functions by facilitating molecular
interactions. The mechanism and the extent to which H-bonds regulate molecular …
interactions. The mechanism and the extent to which H-bonds regulate molecular …