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GDoQ: GDoQ (Prediction of GLMU inhibitors using QSAR and AutoDock) is an open source platform for predicting inhibitors against Mycobacterium tuberculosis (M.Tb) drug target N-acetylglucosamine-1-phosphate uridyltransferase (GLMU) protein. This is a potential drug target involved in bacterial cell wall synthesis.
Machine-learning scoring functions have consistently been found to outperform classical scoring functions at binding affinity prediction of diverse protein-ligand complexes. [17] [18] This has also been the case for target-specific complexes, [19] [20] although the advantage is target-dependent and mainly depends on the volume of relevant data ...
It aims at developing novel scientific methods and new software for genome analysis, protein structure prediction, and in silico drug design. The facility was inaugurated by the Honorable Minister of Science and Technology and Human Resource Development Shri Murli Manohar Joshi , IITD adopted SCFBio as a Central Facility of National importance ...
The ability to accurately predict target binding sites is a new phenomena, however, which expands on the ability to simply parse a data set of chemical compounds; now due to increasing computational capability, it is possible to inspect the actual geometries of the protein-ligand binding site in vitro.
The phrase "drug design" is similar to ligand design (i.e., design of a molecule that will bind tightly to its target). [6] Although design techniques for prediction of binding affinity are reasonably successful, there are many other properties, such as bioavailability, metabolic half-life, and side effects, that first must be optimized before a ligand can become a safe and effictive drug.
This approach is known as "reverse pharmacology" or "target based drug discovery" (TDD). [5] However recent statistical analysis reveals that a disproportionate number of first-in-class drugs with novel mechanisms of action come from phenotypic screening [ 6 ] which has led to a resurgence of interest in this method.
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Target validation normally requires the determination that the target is expressed in the disease-relevant cells/tissues, [6] it can be directly modulated by a drug or drug-like molecule with adequate potency in biochemical assay, [7] and that target modulation in cell and/or animal models ameliorates the relevant disease phenotype. [8]