Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery. Proceedings of the AAAI Conference on Artificial Intelligence, (37)12:14356â14364, Association for the Advancement of Artificial Intelligence (AAAI), Juni 2023. [PUMA: imported topic_lifescience] URL
Modeling conformational states of proteins with AlphaFold. Current Opinion in Structural Biology, (81):102645, Elsevier BV, August 2023. [PUMA: imported topic_lifescience] URL
Benchmarking AlphaMissense Pathogenicity Predictions Against Cystic Fibrosis Variants. Cold Spring Harbor Laboratory, Oktober 2023. [PUMA: imported topic_lifescience] URL
Combining machine learning with structure-based protein design to predict and engineer post-translational modifications of proteins. In Joanna Slusky (Hrsg.), PLOS Computational Biology, (20)3:e1011939, Public Library of Science (PLoS), März 2024. [PUMA: imported topic_lifescience] URL
Self-supervised machine learning methods for protein design improve sampling, but not the identification of high-fitness variants. Cold Spring Harbor Laboratory, Juni 2024. [PUMA: imported topic_lifescience] URL
Template-free prediction of a new monotopic membrane protein fold and oligomeric assembly by Alphafold2. Cold Spring Harbor Laboratory, Juli 2022. [PUMA: imported topic_lifescience] URL
Sampling alternative conformational states of transporters and receptors with AlphaFold2. eLife, (11)eLife Sciences Publications, Ltd, März 2022. [PUMA: imported topic_lifescience] URL
A Multitask Deep-Learning Method for Predicting Membrane Associations and Secondary Structures of Proteins. Journal of Proteome Research, (20)8:4089â4100, American Chemical Society (ACS), Juli 2021. [PUMA: imported topic_lifescience] URL
Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_Sign. Journal of Computer-Aided Molecular Design, (30)3:209â217, Springer Science and Business Media LLC, Dezember 2015. [PUMA: imported topic_lifescience] URL
Strandâloopâstrand motifs: Prediction of hairpins and diverging turns in proteins. Proteins: Structure, Function, and Bioinformatics, (54)2:282â288, Wiley, Dezember 2003. [PUMA: imported topic_lifescience] URL
Towards Generalizable Predictions for the Effects of Mutations on G-Protein Coupled Receptor Expression. Cold Spring Harbor Laboratory, Dezember 2021. [PUMA: imported topic_lifescience] URL
Advancements in Ligand-Based Virtual Screening through the Synergistic Integration of Graph Neural Networks and Expert-Crafted Descriptors. Cold Spring Harbor Laboratory, April 2023. [PUMA: imported topic_lifescience] URL
Using Neural Networks for 13C NMR Chemical Shift PredictionâComparison with Traditional Methods. Journal of Magnetic Resonance, (157)2:242â252, Elsevier BV, August 2002. [PUMA: imported topic_lifescience] URL
3D Deep Learning for Biological Function Prediction from Physical Fields. 2020 International Conference on 3D Vision (3DV), 928â937, IEEE, November 2020. [PUMA: imported topic_lifescience] URL
Computational Methods in Drug Discovery. In Eric L. Barker (Hrsg.), Pharmacological Reviews, (66)1:334â395, American Society for Pharmacology & Experimental Therapeutics (ASPET), Dezember 2013. [PUMA: imported topic_lifescience] URL
BCL::EMAS â Enantioselective Molecular Asymmetry Descriptor for 3D-QSAR. Molecules, (17)8:9971â9989, MDPI AG, August 2012. [PUMA: imported topic_lifescience] URL
Benchmarking Peptide Structure Prediction with AlphaFold2. Cold Spring Harbor Laboratory, Februar 2022. [PUMA: imported topic_lifescience] URL
Machine learning application to predict binding affinity between peptide containing non-canonical amino acids and HLA0201. Cold Spring Harbor Laboratory, November 2024. [PUMA: imported topic_lifescience] URL
Introduction to the BioChemical Library (BCL): An Application-Based Open-Source Toolkit for Integrated Cheminformatics and Machine Learning in Computer-Aided Drug Discovery. Frontiers in Pharmacology, (13)Frontiers Media SA, Februar 2022. [PUMA: imported topic_lifescience] URL
A Novel Method for Guiding Protein-Ligand Docking with QSAR-Derived Pharmacophore Maps. Biophysical Journal, (100)3:394aâ395a, Elsevier BV, Februar 2011. [PUMA: imported topic_lifescience] URL