Items related to Advances in Molecular Docking and Simulation

Advances in Molecular Docking and Simulation - Softcover

Khan, Arshma

 
9786630051117: Advances in Molecular Docking and Simulation

Synopsis

This book presents a comprehensive yet learner-centred exploration of molecular docking and simulation, progressing from foundational principles to advanced computational strategies in modern drug discovery. It covers target and ligand preparation, docking algorithms, scoring functions, molecular dynamics, enhanced sampling, free-energy calculations, specialised biological targets, artificial intelligence, ADMET integration, workflow automation, validation, ethics, and future directions. Its significance lies in bridging theoretical understanding with practical scientific application, helping students, researchers, and early-career professionals interpret computational predictions with accuracy, reproducibility, and experimental relevance. By positioning docking and simulation as disciplined, evidence-guided tools rather than isolated software procedures, the book contributes meaningfully to reliable, modern, and responsible computational drug-discovery practice.

"synopsis" may belong to another edition of this title.