YanjunLi-CS / dyscore
Open source code for DyScore
☆20Updated last year
Related projects: ⓘ
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 6 months ago
- ☆55Updated 6 months ago
- ☆18Updated last year
- ☆14Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 3 months ago
- ☆18Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆36Updated 7 months ago
- 3D ligand-based pharmacophore modeling☆45Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- ☆13Updated last year
- Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)☆41Updated 2 weeks ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆21Updated 2 years ago
- ☆32Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- ☆25Updated 4 years ago
- ☆25Updated last year
- ☆18Updated 2 years ago
- a tool for protein-ligand binding affinity prediction☆33Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆28Updated last week
- ☆30Updated 5 months ago
- ☆23Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆18Updated 8 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated 10 months ago
- ☆44Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆9Updated 5 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆33Updated 3 months ago