MolecularAI / Lib-INVENTLinks
☆56Updated 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)☆76Updated 2 months ago
- Open-source tool for synthons-based library design.☆81Updated 8 months ago
- Thompson Sampling☆74Updated 4 months ago
- ☆54Updated 6 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 6 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 9 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆26Updated 2 months ago
- ☆76Updated 2 years ago
- ☆17Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆85Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last week
- Ligand bioactivity prediction☆58Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆43Updated last year
- ☆55Updated last year
- ☆42Updated 3 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 2 weeks ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆63Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆53Updated 4 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆30Updated 3 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 8 months ago