YuYaoYang2333 / SyntaLinkerLinks
Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
☆54Updated 3 years ago
Alternatives and similar repositories for SyntaLinker
Users that are interested in SyntaLinker are comparing it to the libraries listed below
Sorting:
- ☆56Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- ☆56Updated last year
- ☆25Updated 5 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 11 months ago
- ☆17Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆24Updated 2 years ago
- ☆43Updated 3 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆26Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- ☆24Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- ☆74Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated 3 weeks ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆55Updated last month
- ☆14Updated 3 years ago
- Smash molecule and obtain significant fragments☆18Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆27Updated last year
- ☆33Updated 3 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 3 years ago
- ☆28Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- ☆25Updated 11 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago