COBO seminar: Feb 10, 11 AM, room Z_204, Uniandes "An integrative in-silico approach combining machine learning, molecular docking and dynamics to identify and reposition small molecules that restore the interaction between mutant p53 (R273H, R248H) and DNA" Speaker: Marcia Castillo

Discovery of Tetrahydroisoquinoline-Based SARS-CoV-2 Helicase Inhibitors with Iterative, Deep Learning-Enhanced Virtual Screening #DeepLearning #VirtualScreening pubs.acs.org/doi/10.1021/ac… Thomas Bannister Rommie Amaro UC San Diego #JCIM Vol66 Issue1 #compchem

Congratulations to Marcia Yineth Castillo Tarazona y prof. Gian Pietro Miscione (COBO) for their recently published work frontiersin.org/journals/drug-… Marcia Castillo Gian Pietro Miscione CienciasUniandes

Computational Analysis of a Next-Generation Platinum-Based Chemotherapies that Induce DNA Double-Strand Breaks pubs.acs.org/doi/10.1021/ac… abel.de.cozar David de Sancho Xabier Lopez Jesus Bañales Fernando Cossio DIPC UPV/EHU ECAChem #JCIM Vol66 Issue1 #PharmaceuticalModeling

Toward In Situ Dynamics of DNA-Bound Full-Length p53 Tetramer #MolecularDynamics #MSMs pubs.acs.org/doi/10.1021/ac… Emilia P. Barros Rommie Amaro UC San Diego #JCIM Vol66 Issue2 #compchem

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Computational and AI-Driven Ecosystem for Structure-Based Covalent Drug Discovery #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

A Relative Binding Free Energy Framework for Structurally Dissimilar Molecules pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #compchem

Innovative Integration of Molecular Docking and Machine Learning for Drug Discovery: From Virtual Screening to Nanomolar Inhibitors #machinelearning #compchem pubs.rsc.org/en/Content/Art…

AI-Guided Conformational Dynamics of p53 L1 Loop Reveal an Allosteric Switch Regulating DNA Binding and Cancer Hotspots #MolecularDynamics pubs.acs.org/doi/10.1021/ac…

Ligand Conformational Variability Enhances Machine Learning Prediction of Protein–Ligand Binding Affinity #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Machine-Learning Framework for Excitation Energies of Chromophores in Polarizable Environments pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue4 #MachineLearning #DeepLearning

ArtiDock: Accurate Machine Learning Approach to Protein–Ligand Docking Optimized for High-Throughput Virtual Screening #VirtualScreening pubs.acs.org/doi/10.1021/ac… Alan Nafiiev Receptor.AI #JCIM Vol66 Issue4 #MachineLearning #DeepLearning

Excited to share TITO is out today in Science Advances science.org/doi/10.1126/sc…

The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling pubs.acs.org/doi/10.1021/ac… Irfan Alibay Patrick Walters Lillian Chong Jeffrey J. Gray Daniel G A Smith chris bahl David Mobley #JCIM Vol66 Issue6 #Perspective

GlueFinder: A Data-Driven Framework for the Rational Discovery of Molecular Glues pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue6 #Bioinformatics

Drug Discovery and Computational Chemistry: A State‐of‐the‐Art Review #machinelearning #compchem …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/sl…

Chat-Driven Computational (Bio)chemistry: Using LLM Agents to Accelerate Bio- and Chemoinformatics #LLMs pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue7 #Viewpoint

BA-Pred and RMSD-Pred: Integrated Graph Neural Network Models for Accurate Protein–Ligand Binding Affinity and Binding Pose Prediction pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue7 #MachineLearning #DeepLearning