Application of Molecular Modeling Study in Discovery of Various Types of Novel Lead Compounds

6 Pages Posted: 9 May 2020

See all articles by Ankita Agarwal

Ankita Agarwal

Swami Vivekanand Subharti University, Meerut, India

Rakesh Kumar

Swami Vivekanand Subharti University, Meerut, India

Date Written: April 15, 2020

Abstract

In recent years molecular modeling has emerged as one of the most versatile tool for drug discovery. The In-silico processes not only provide valuable information about interactions between a target protein and a ligand but also accelerate the rate of lead identification. In addition to pharmacodynamic applications, molecular modeling is of paramount importance in determining the pharmacokinetic fate of lead compound also. A wide range of approaches are now available that varies in their computational demand, accuracy and scale of application. Prompted by the successful application of computational drug design in lead identification we have made an effort to identify novel, structurally diverse and druggable anti-leishmanial, anti-malarial and other diseases compounds through pharmacophore based virtual screening.

Keywords: Molecular Modeling, Drug Discovery, Lead Identification, Pharmacophore Based Virtual Screening

Suggested Citation

Agarwal, Ankita and Kumar, Rakesh, Application of Molecular Modeling Study in Discovery of Various Types of Novel Lead Compounds (April 15, 2020). Available at SSRN: https://ssrn.com/abstract=3576518 or http://dx.doi.org/10.2139/ssrn.3576518

Ankita Agarwal (Contact Author)

Swami Vivekanand Subharti University, Meerut, India ( email )

Rakesh Kumar

Swami Vivekanand Subharti University, Meerut, India ( email )

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