Computer-Aided Drug Discovery Methods: A Brief Introduction

Pharmacophore Modelling and Virtual Screening

Author(s): Manos C. Vlasiou * .

Pp: 48-62 (15)

DOI: 10.2174/9789815305036124010004

* (Excluding Mailing and Handling)

Abstract

Pharmacophore modeling and virtual screening are indispensable tools in modern drug discovery. Pharmacophore models define the essential features and spatial arrangement required for a molecule to interact with a specific target. Virtual screening, powered by computational algorithms, efficiently sifts through vast chemical libraries to identify potential drug candidates. Recent advances in machine learning and molecular dynamics simulations have further enhanced the accuracy and applicability of these methods. Pharmacophore modeling and virtual screening continue to play crucial roles in expediting the drug discovery process, offering a strategic advantage to pharmaceutical research.


Keywords: Drug design, In silico, Lead optimization, Modelling, Pharmacophore, Virtual screening.

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