Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery

Publication: Chemometrics Applications and Research: QSAR in Medicinal Chemistry


Computer-aided molecular modeling and drug design plays a crucial role in drug discovery and has become an essential tool in the pharmaceutical industry. This chapter covers the available resource tools and in silico techniques used in virtual screening (VS) and drug discovery processed to reduce the wet lab economy and time. Computational chemists can use these tools/databses and web resources in the molecular modeling and drug designing  field for the purpose of discovering new leads. However, in spite of despite wet lab experiments, application of molecular docking, quantitative structure-activity relationship, and absorption, distribution, metabolism, and excretion/ toxicity studies used in the prediction of VS and biological evaluation are proving beneficial in drug discovery process. This chapter covers drug design software and resources related to drug discovery approaches, with special importance on structure and ligand-based drug design, cheminformatics tools, and databases.