Computational Drug Discovery and Design

Computer-Aided Drug Discovery and Design – Recent Advances and Future Prospects.-  Virtual Screening Process - A Guide in Modern Drug Designing.- Molecular dynamics as a tool for virtual ligand screening.- Antiviral Drug Target Identification and Ligand Discovery.- GRAMM webserver for protein docking.- Protein–ligand blind docking using CB-Dock2.- Applications of Molecular Dynamics Simulations in Drug Discovery.- Molecular dynamics simulation-based prediction of glycosaminoglycan interactions with drug molecules.- Mining chemogenomic spaces for prediction of drug-target interactions.- Expanding the landscape of amyloid sequences with CARs-DB: a database of polar amyloidogenic peptides from disordered proteins.- Accelerating molecular dynamics simulations for drug discovery.- Exploring the Role of Chemoinformatics in Accelerating Drug Discovery: A Computational Approach. -Recent Deep-Learning Applications to Structure-BasedDrug Design.- Techniques for Developing Reliable Machine Learning Classifiers Applied to Understanding and Predicting Protein:Protein Interaction Hot Spots.- AI driven enhancements in drug screening and optimisation.- Applications of big data and AI-driven technologies in CADD (computer-aided drug design).- Artificial Intelligence in ADME Property Prediction.- Accelerating the discovery and design of antimicrobial peptides with artificial intelligence.