Computer-Driven Discovery of GPCR Ligands with New Chemotypes and Functional Selectivity
Explore computer-driven discovery of GPCR ligands, focusing on new chemotypes and functional selectivity. Learn structure-based techniques for rational ligand design and virtual screening.
Ligand Docking in ICM: Small Molecules, Fragments, Covalent and Template-Based Methods
Master ligand docking techniques in ICM-Pro, from pocket identification to covalent docking, enhancing your molecular modeling skills for drug discovery and design.
Anthony Bak - Spaces of Shapes Persistent Homology for Drug Discovery
Explore persistent homology in drug discovery, focusing on structure-based design, chemical compound analysis, and machine learning applications for virtual screening and classification.
Molecular Docking with AutoDock VINA - Script-Based Method for Multiple Ligands
Learn script-based molecular docking with AutoDock Vina for virtual screening of multiple ligands. Explore conformational space, calculate binding energies, and identify potential lead compounds efficiently.
Methods for Computational Biology and Drug Discovery
Explore fundamental computational methods in physics and chemistry, presented by their creators, with insights into their development and applications.
Cyclica Recursion - Innovations in Drug Discovery
Explore cyclic recursion in machine learning for drug discovery, featuring innovative approaches and industry applications in pharmaceutical research.
Binding Affinity Prediction with ML-Based Docking - Lab 2
Explore ML-based docking for binding affinity prediction in drug discovery, featuring insights from experts Stephan Thaler and Cristian Gabellini.
Binding Affinity Prediction with Machine Learning-Based Docking - Lab 2
Explore ML-based docking techniques for predicting binding affinity in drug discovery, featuring insights from experts Stephan Thaler and Cristian Gabellini.
Lab 3 - De Novo Generation Explanation
Explore de novo molecule generation techniques with experts Emmanuel Bengio and Julien Roy in this recorded session from the 2024 Machine Learning for Drug Discovery Summer School.
Machine Learning in Structure-Based Drug Discovery - Day 2
Explore machine learning applications in structure-based drug discovery, focusing on innovative techniques and their impact on pharmaceutical research.
AI-Aided Design of Novel Inhibitors Against SARS-CoV-2
Explore AI-driven drug design for SARS-CoV-2, focusing on 3CLpro inhibitors. Learn about deep Q-learning networks, fragment-based design, and structure-based optimization for developing potential lead compounds.
Preparing Chemical Libraries for Virtual Ligand Screening and Ligand Docking
Master essential techniques for preparing chemical libraries and conducting virtual ligand screening using ICM-Pro, focusing on efficient ligand docking methodologies and computational analysis.
Structure-Based Virtual Ligand Screening with ICM-Pro
Master structure-based virtual ligand screening techniques using ICM-Pro software, from project setup and file preparation to running screens, analyzing results, and creating hitlists.