Molecular descriptors and methods for ligand based virtual high throughput screening in drug discovery.
The aim of virtual high throughput screening is the identification of biologically relevant molecules amongst either tangible or virtual (large) collections of compounds. Amongst the various virtual screening approaches, those that are ligand based are becoming very popular due to the possibility to screen millions of molecules in a timely way. Descriptors and methods are briefly introduced and reviewed with more emphasis for those approaches that are based on fingerprint descriptors and that seems to be more utilized during the drug discovery process.
Pozzan
Alfonso
A
Computational, Analytical & Structural Sciences (CASS), Computational Chemistry and Compound Diversity, GlaxoSmithKline S.p.A., Medicine Research Centre, Verona, Italy. alfonso.m.pozzan@gsk.com
D001185:Artificial Intelligence; D016000:Cluster Analysis; D019295:Computational Biology / Q000639:trends*; D003198:Computer Simulation; D015195:Drug Design; D008024:Ligands; D016014:Linear Models; D008958:Models, Molecular; D015394:Molecular Structure; D016571:Neural Networks, Computer; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry / Q000235:genetics / Q000378:metabolism; D012984:Software; D013329:Structure-Activity Relationship
D008024:Ligands; D004364:Pharmaceutical Preparations; D011506:Proteins