فهرست مطالب:

Contents

Free Energy-Based Methods to Understand Drug Resistance

Mutations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1

Pharmacophore Modelling and Screening: Concepts, Recent

Developments and Applications in Rational Drug Design . . . . . . . . . . . . 25

Analysis of Protein Structures Using Residue

Interaction Networks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55

Combinatorial Drug Discovery from Activity-Related

Substructure Identification . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71

In Silico Structure-Based Prediction of Receptor–Ligand Binding

Affinity: Current Progress and Challenges . . . . . . . . . . . . . . . . . . . . . . . 109

Structure-Based Drug Design of PfDHODH Inhibitors

as Antimalarial Agents . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 177

Recent Advancements in Computing Reliable Binding

Free Energies in Drug Discovery Projects . . . . . . . . . . . . . . . . . . . . . . . 221

Integrated Chemoinformatics Approaches Toward Epigenetic

Drug Discovery . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 247

viiStructure-Based Drug Design with a Special Emphasis

on Herbal Extracts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 271

Impact of Target-Based Drug Design in Anti-bacterial Drug

Discovery for the Treatment of Tuberculosis . . . . . . . . . . . . . . . . . . . . . 307

Turbo Analytics: Applications of Big Data and HPC

in Drug Discovery . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 347

Single-Particle cryo-EM as a Pipeline for Obtaining Atomic

Resolution Structures of Druggable Targets in Preclinical

Structure-Based Drug Design . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 375

Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 401

مشخصات فایل