recursionpharma / mole_publicLinks
Recursion's molecular foundation model
β57Updated 2 months ago
Alternatives and similar repositories for mole_public
Users that are interested in mole_public are comparing it to the libraries listed below
Sorting:
- π₯ PyTorch implementation of GNINA scoring function for molecular dockingβ69Updated 5 months ago
- CheMeleon Descriptor-based Foundation Modelβ83Updated 2 weeks ago
- Fast and accurate molecular docking with an AI pose scoring functionβ41Updated last year
- β91Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oraβ¦β77Updated last month
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.β66Updated 5 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)β76Updated last month
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.β52Updated 5 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".β40Updated last year
- β46Updated last year
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learningβ42Updated 10 months ago
- Kinaseβdrug binding prediction with calibrated uncertainty quantificationβ23Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mappingβ38Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.β47Updated 6 months ago
- A foundational package for molecular predictive modellingβ96Updated 10 months ago
- Machine learning accelerated docking screensβ57Updated 7 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasetsβ52Updated 3 months ago
- The graph-convolutional neural network for pka predictionβ82Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"β66Updated 8 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.β72Updated 5 months ago
- β37Updated 5 months ago
- pythonic interface to virtual screening softwareβ89Updated 2 years ago
- β50Updated 3 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attentionβ53Updated 2 months ago
- β85Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequencesβ37Updated last month
- Integrated physics-based and ligand-based modeling.β64Updated 3 years ago
- β42Updated 5 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Modelsβ96Updated 8 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searβ¦β61Updated last year