Computer Science | Pharmacology Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR. December 8, 2023
Bioinformatics | Computational Chemistry | Pharmacology Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds. January 25, 2023
Bioinformatics | Drug Discovery | Pharmacology Crowdsourced mapping of unexplored target space of kinase inhibitors. June 4, 2021
Chemistry | Drug design OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design. January 4, 2021
Other TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials. June 22, 2020
Computational Chemistry | Drug Development Extending the applicability of the ANI deep learning molecular potential to Sulfur and Halogens. June 16, 2020
Chemistry | Computer Science | Materials Science Less is more: Sampling chemical space with active learning. July 1, 2018