KeenThera / SECSELinks
Systemic Evolutionary Chemical Space Exploration for Drug Discovery
☆86Updated 4 months ago
Alternatives and similar repositories for SECSE
Users that are interested in SECSE are comparing it to the libraries listed below
Sorting:
- ☆62Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- ☆77Updated 2 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- The graph-convolutional neural network for pka prediction☆91Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last month
- Kinase-focused fragment library☆67Updated last month
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- ☆42Updated 3 years ago
- ☆56Updated last year
- An open library to work with pharmacophores.☆48Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- ☆92Updated last year
- ☆47Updated 5 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆70Updated 3 years ago
- ☆27Updated last year
- ☆111Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated 2 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆84Updated 5 months ago
- Refined and extended version of ChemTS☆120Updated 4 months ago