batistagroup / ChemSpaceAL
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
☆20Updated 6 months ago
Alternatives and similar repositories for ChemSpaceAL:
Users that are interested in ChemSpaceAL are comparing it to the libraries listed below
- The official repository of Uni-pKa☆43Updated 2 months ago
- ☆12Updated 2 years ago
- Diffusion-based molecule conformer generation☆38Updated 9 months ago
- ☆26Updated last year
- ☆43Updated 3 weeks ago
- ☆28Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆32Updated 2 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆23Updated last year
- Augmented Memory and Beam Enumeration implementation☆23Updated 8 months ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 6 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆15Updated 7 months ago
- ☆56Updated last year
- Chemical reaction data cleaning☆30Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆20Updated last month
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆15Updated 2 months ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆22Updated 2 years ago
- ☆26Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆48Updated 4 months ago
- ☆37Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 7 months ago
- Dynamic pharmacophore modeling of molecular interactions☆34Updated 9 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆73Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Molecular Library Toolbox☆57Updated 3 months ago