Molecular Descriptors and Methods for Ligand Based Virtual High Throughput Screening in Drug Discovery

Abstract

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.

Molecular Docking and Its Application Towards Modern Drug Discovery

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In Silico Approach for Lead Identification and Optimization Of Antidiabetic Compounds

“…Use of computational techniques in drug discovery and development process is widely appreciated in terms of implementation, time and money [21].Molecular docking is a competent tool for novel micro molecule drugs discovery for targeting protein [22].…”

Pharmacological investigations of natural β2-adrenoceptors agonists on rat uterus in vitro and in silico studies

“…5A) and late-pregnant ( Fig. 5B) uterine contractility with 50% and 80% of the E max of terbutaline, whilst the EC 50 was lower than that of terbutaline. Our study found this relaxant effect was mediated by β-ARs.…”

“…Molecular homology modelling and molecular docking In the drug discovery field different techniques were used [49], the common direct one is once the target was identified, drug search starts in which a mixture of experimental and computer-based methods were involved [50,51].…”

“…The initial tension of the preparation was set to about 1.5 g, which was relaxed to about 0. Concentration-response curves were fitted; E max , EC 50 and pA 2 values were determined and compared statistically using computer program Prism 4.…”