KeenThera / SECSE
Systemic Evolutionary Chemical Space Exploration for Drug Discovery
☆82Updated last week
Related projects ⓘ
Alternatives and complementary repositories for SECSE
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆74Updated last year
- ☆52Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆57Updated 9 months ago
- ☆85Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆51Updated 3 weeks ago
- ☆56Updated last year
- ☆71Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- Kinase-focused fragment library☆64Updated last week
- Thompson Sampling☆55Updated last week
- ☆43Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆95Updated 2 weeks ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆52Updated 2 years ago
- ☆19Updated last year
- ☆56Updated 8 months ago
- ☆117Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆48Updated 4 years ago
- binding free energy estimator 2☆108Updated 2 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆149Updated 3 months ago
- 3D_Molecular_Generation☆80Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆22Updated 11 months ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆69Updated 5 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆51Updated last year
- ☆50Updated 11 months ago