Computer-Assisted Drug Discovery And Design
CADD methods can increase the chances of identifying compounds with desirable characteristics, speed up the hit-to-lead process and improve the probabilities of getting your compound past the hurdles of preclinical testing. AMRI’s computer-aided
drug discovery (CADD) services apply computational software and chemistry simulation techniques to assist identify novel hits or leads against selected therapeutic targets, also on support medicinal chemistry lead optimization programs. Our complete CADD capabilities include Virtual screening using 2D similarity searches, 3D pharmacophore searches and high-throughput docking of databases composed of quite 6 million distinct compounds, Designing target-focused compound libraries, Lead optimization using structure- or ligand-based design, Profiling and filtering of chemical libraries for molecules with desired drug-like and DMPK properties, Establishing quantitative structure activity
relationships (QSARs), Computer modeling of DMPK properties including CYP inhibition and metabolism. For this purpose Computer aided drug design (CADD) centre works with collaboration between structure biologists, biophysicists and computational scientists for discovery of new chemical entities. CADD and
bioinformatics tools provide benefits like cost saving, time to market, in-sight knowledge of drug receptor interactions, speed up
drug discovery and development 4, 5, 6. The development and discovery of any drug takes many years like it begins with scientific studies like determination of disease, determination of specific target receptor and determination of active compound from the mass of compounds, etc.
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