Abstract

USE OF SOFTWARE AND COMPUTER PROGRAMS IN PHARMACOLOGY AND DRUG DISCOVERY RESEARCH: PREDICTION OF PHYSICAL, CHEMICAL AND PHARMACOLOGICAL PROPERTIES IN SILICO

Srushti Sodha*

ABSTRACT

The in silico approaches in pharmacological research have revolutionized the research in drug discovery and are successfully functional in reducing the time, intellect and money in the drug discovery pipeline. Bringing the absorption, bioavailability, organ and target specificity, possible routes of metabolism and metabolites, excretion pathways and elimination half-life, potential toxicity and molecular level binding of a new chemical entity at the finger-tips of the user is a commendable progress. The review aims to enlist the well-known and well-studied software programs used in drug discovery and pharmacological studies, their features and examples of the studies which have used these tools, for the readers to understand and relate to the examples, and enable them to identify the correct software for their research. Another aim of this study is to educate a novice reading this paper about the state of the art in silico approaches available in this field. Last but not the least, it aims to motivate the software developers in this field to compare different technologies available and identify the areas which can be improved.

Keywords: ADMET (Absortption, distribution, metabolism, excretion and toxicity); drug-drug interactions; permeability; screening.