molecularinformatics / Computational-ADMELinks
☆99Updated last year
Alternatives and similar repositories for Computational-ADME
Users that are interested in Computational-ADME are comparing it to the libraries listed below
Sorting:
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- ☆92Updated last year
- Open-source tool for synthons-based library design.☆85Updated last year
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- ☆77Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last month
- Thompson Sampling☆78Updated 8 months ago
- ☆62Updated 9 months ago
- Kinase-focused fragment library☆67Updated last month
- The public versio☆77Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- ☆62Updated 2 years ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- A foundational package for molecular predictive modelling☆94Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆32Updated 3 years ago
- LillyMol Public Code☆129Updated 4 months ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 2 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆70Updated 3 years ago
- Benchmark set for relative free energy calculations.☆118Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆154Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆76Updated last month
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆84Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆184Updated last week
- Mordred port in cpp☆52Updated 10 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago