The Concept of Receptor and Molecule Interaction in Drug Discovery and Development

Ramarao, P.; Jagadeesh, Gowraganahalli

doi:10.1007/978-981-15-5534-3_3

Cited by 3 publications

(1 citation statement)

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“…Drug discovery is an important field of study that ensures the ability to continuously combat emerging diseases. The goal in drug discovery is to identify molecules (ligands) with the ability to bind to a macro-molecule (receptor) and consequently block the expression or development of a targeted disease [1][2][3]. While experimental drug discovery provides important information on potential drugs, atomic-level details are inaccessible to experimental studies [4].…”

Section: Introductionmentioning

confidence: 99%

Design of SARS-CoV-2 Main Protease Inhibitors Using Artificial Intelligence and Molecular Dynamic Simulations

et al. 2022

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Drug design is a time-consuming and cumbersome process due to the vast search space of drug-like molecules and the difficulty of investigating atomic and electronic interactions. The present paper proposes a computational drug design workflow that combines artificial intelligence (AI) methods, i.e., an evolutionary algorithm and artificial neural network model, and molecular dynamics (MD) simulations to design and evaluate potential drug candidates. For the purpose of illustration, the proposed workflow was applied to design drug candidates against the main protease of severe acute respiratory syndrome coronavirus 2. From the ∼140,000 molecules designed using AI methods, MD analysis identified two molecules as potential drug candidates.

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