MolecularAI / Lib-INVENTLinks
☆64Updated 2 years ago
Alternatives and similar repositories for Lib-INVENT
Users that are interested in Lib-INVENT are comparing it to the libraries listed below
Sorting:
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆87Updated 6 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Thompson Sampling☆79Updated 9 months ago
- ☆57Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆67Updated 3 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- An open library to work with pharmacophores.☆49Updated 2 years ago
- ☆63Updated 10 months ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆53Updated 3 weeks ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆76Updated 2 years ago
- graph generative model for molecule☆42Updated 6 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆88Updated last week
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆22Updated 5 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- ☆42Updated 3 years ago
- ☆49Updated 5 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- Conformer multi-instance machine Learning☆60Updated 4 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 9 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Updated 2 years ago
- Kinase-focused fragment library☆67Updated 2 weeks ago
- ☆100Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 3 months ago