Bioinformatics | Drug Discovery | Pharmacology HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery. July 22, 2024
Bioinformatics | Computational Biology | Pharmacology Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening. April 5, 2024
Bioinformatics | Chemoinformatics | Computer-Aided Drug Discovery graphLambda: Fusion Graph Neural Networks for Binding Affinity Prediction. February 17, 2024
Bioinformatics | Chemoinformatics | Machine Learning Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding. September 19, 2023
Bioinformatics | Pharmacology DeepBindBC: a practical deep learning method for identifying native-like protein-ligand complexes in virtual screening. July 25, 2022
Bioinformatics | Pharmacology RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design. June 17, 2022
Bioinformatics | Proteomics | Structural Biology Using Big Data Analytics to “Back Engineer” Protein Conformational Selection Mechanisms. April 23, 2022
Bioinformatics | Drug Discovery | Pharmacology Computationally predicting binding affinity in protein-ligand complexes: free energy-based simulations and machine learning-based scoring functions. June 27, 2020
Bioinformatics | Computational Biology Boosting Docking-Based Virtual Screening with Deep Learning. February 26, 2018