grzsko / ASAP
☆13Updated last year
Related projects ⓘ
Alternatives and complementary repositories for ASAP
- Augmented Memory and Beam Enumeration implementation☆21Updated 5 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆21Updated 10 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆38Updated last week
- ☆33Updated 8 months ago
- ☆26Updated last year
- ☆18Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆27Updated 2 weeks ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆25Updated 3 weeks ago
- ☆25Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- ☆12Updated 4 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆34Updated last year
- ☆44Updated 4 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆39Updated 4 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆10Updated last year
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆26Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- ☆26Updated 10 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆18Updated 3 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆35Updated this week
- Materials from the 2023 RDKit UGM☆34Updated 9 months ago
- ☆21Updated 5 months ago
- ☆32Updated last year
- Automate MD associated calculations☆29Updated 3 weeks ago
- Machine learning accelerated docking screens☆26Updated 3 weeks ago