A Study on Cheminformatics and its Applications on Modern Drug Discovery

Search for in-Silico Applications in Drug Discovery and Applications of Different Disciplines in It: A Survey

“…The subject areas covered by this process mainly include bioinformatics [33], cheminformatics [34], pharmacokinetics [35] and pharmacodynamics [36].…”

“…The research work of D. K. Brown and O. T. Bishop discusses the role of structural bioinformatics in drug discovery that uses computational SNP analysis [39]. The use of cheminformatics tools to select lead compounds has been discussed in [34].…”

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“…The drug is most commonly an organic small molecule which can be used to activate or inhibit the functions of a bio molecule such as a protein, which results the discovery and improvement of new active compounds for therapeutic benefit to the patient 12 . There are various methods which can be used for the development of drugs such as QSAR, virtual screening, molecular docking, pharmacophore, prediction of physical, chemical and biological properties of the molecules 13,14 . The study examined that the prediction of new active compounds using molecular docking, ADMET properties, ReCore for the HIV-1 integrase inhibitors which are useful in drug designing.…”

Zika Virus Therapeutic Lead Compounds Discovery Using Chemoinformatics Approaches

“…Chemoinformatics is emerging to be a powerful approach to harness the target protein structures into chemical leads [28]. The protein 3 D structures can be subjected to ligandbased druggability analysis and bioactive hit compounds can be identified from the chEMBL repository [29].…”