Contents
Free Energy-Based Methods to Understand Drug Resistance
Mutations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1
Elvis A. F. Martis and Evans C. Coutinho
Pharmacophore Modelling and Screening: Concepts, Recent
Developments and Applications in Rational Drug Design . . . . . . . . . . . . 25
Chinmayee Choudhury and G. Narahari Sastry
Analysis of Protein Structures Using Residue
Interaction Networks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55
Dmitrii Shcherbinin and Alexander Veselovsky
Combinatorial Drug Discovery from Activity-Related
Substructure Identification . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71
Md. Imbesat Hassan Rizvi, Chandan Raychaudhury and Debnath Pal
In Silico Structure-Based Prediction of Receptor–Ligand Binding
Affinity: Current Progress and Challenges . . . . . . . . . . . . . . . . . . . . . . . 109
Shailesh Kumar Panday and Indira Ghosh
Structure-Based Drug Design of PfDHODH Inhibitors
as Antimalarial Agents . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 177
Shweta Bhagat, Anuj Gahlawat and Prasad V. Bharatam
Recent Advancements in Computing Reliable Binding
Free Energies in Drug Discovery Projects . . . . . . . . . . . . . . . . . . . . . . . 221
N. Arul Murugan, Vasanthanathan Poongavanam and U. Deva Priyakumar
Integrated Chemoinformatics Approaches Toward Epigenetic
Drug Discovery . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 247
Saurabh Loharch, Vikrant Karmahapatra, Pawan Gupta, Rethi Madathil
and Raman Parkesh
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