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lightweight-registration
lightweight-registration Publiclwreg is a lightweight registration system for chemical registration and data storage.
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GNNImplicitSolvent
GNNImplicitSolvent PublicImplicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
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overlapping_assays
overlapping_assays PublicCode and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
Repositories
- ML_vs_FEP Public
Benchmarking basic ML against FEP for protein-ligand binding affinity prediction. Code and data for the paper "Basic Machine Learning vs. FEP: A Comparative Analysis for Protein-Ligand Binding Affinity Prediction". Random forests and 3D-QSAR, plus a meta-learner built on their predictions, are compared to FEP across 19 targets of 16-44 compounds.
- GNNImplicitSolvent Public
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
- TorsionAngularBinStrings Public
Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to allow for counting of states.
- lightweight-registration Public
lwreg is a lightweight registration system for chemical registration and data storage.
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Code to run and analyze the data for the article "Smoother Alchemical Transformations via Enveloping Distribution Sampling for Free-Energy Estimation"
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