YanjunLi-CS / dyscoreLinks
Open source code for DyScore
☆20Updated 2 years ago
Alternatives and similar repositories for dyscore
Users that are interested in dyscore are comparing it to the libraries listed below
Sorting:
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆56Updated last year
- ☆52Updated 6 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆26Updated 3 years ago
- ☆17Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆27Updated 2 years ago
- ☆21Updated 2 years ago
- ☆25Updated 3 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆28Updated 2 years ago
- Examples of MolScore implementations☆11Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 9 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 5 months ago
- ☆17Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- ☆59Updated 2 years ago
- ☆25Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆22Updated 11 months ago
- ☆16Updated last year