Computational Drug Discovery and Design - Gore, Mohini; Jagtap, Umesh B.; SpringerLink (Online service) (New York, NY : Springer New York : Imprint: Humana, 2018)
Computer-Aided Drug Design - An Overview -- Prediction of Human Drug Targets and their Interactions Using Machine Learning Methods: Current and Future Perspectives -- Practices in Molecular Docking and Structure-based Virtual Screening -- Phylogenetic and Conservation Based Approaches to Predict Protein Functional Sites -- De novo design of Ligands using Computational Methods -- Molecular Dynamics Simulation and the Prediction of Druggable Binding Sites -- Virtual Ligand Screening using PL-PatchSurfer2, a Molecular Surface-based Protein-ligand Docking Method -- Fragment Based Ligand Designing -- Molecular Dynamics as a Tool for Virtual Ligand Screening -- Building Molecular Interaction Networks from Microarray Data for Drug Target Screening -- Absolute Alchemical Free Energy Calculations for Ligand Binding -- Evaluation of Protein-ligand Docking by Cyscore -- Molecular Dynamics Simulations of Protein-drug Complexes:  A Computational Protocol for Investigating the Interactions of Small-Molecule Therapeutics with Biological Targets and Biosensors -- Prediction and Optimization of Pharmacokinetic and Toxicity Properties of the Ligand -- Protein-protein Docking in Drug Design and Discovery -- Automated Inference of Chemical Discriminants of Biological Activity -- Computational Exploration of Conformational Transitions in Protein Drug Targets -- Applications of the NRGsuite and the Molecular Docking Software FlexAID in Computational Drug Discovery and Design -- Calculation of Thermodynamic Properties of Bound Water Molecules -- Enhanced Molecular Dynamics Methods Applied to Drug Design Projects -- AGGRESCAN3D: Towards the Prediction of the Aggregation Propensities of Protein Structures -- Computational Analysis of Solvent Inclusion in Docking Studies of Protein-glycosaminoglycan Systems -- Understanding G Protein-Coupled Receptor Allostery via Molecular Dynamics Simulations: Implications for Drug Discovery -- Identification of Potential Microrna Biomarkers by Meta-analysis.
Keywords: Pharmacology; Pharmacology/Toxicology.