wangyu-sd / RetroExplainer
RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability
☆63Updated 11 months ago
Related projects ⓘ
Alternatives and complementary repositories for RetroExplainer
- ☆61Updated 5 months ago
- 3D_Molecular_Generation☆75Updated last year
- ☆62Updated last year
- An awesome & curated list of docking papers☆77Updated last month
- ☆52Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆56Updated 3 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆68Updated 6 months ago
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆46Updated last month
- Graph variational encoders for drug engineering and potentiation☆25Updated last year
- Papers about Structure-based Drug Design (SBDD)☆82Updated this week
- Diffusion model based protein-ligand flexible docking method☆91Updated last week
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆60Updated 6 months ago
- ☆92Updated 3 months ago
- ☆48Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆167Updated 7 months ago
- MCMG_V1☆69Updated last year
- The graph-convolutional neural network for pka prediction☆63Updated 9 months ago
- ☆86Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆56Updated 9 months ago
- ☆29Updated last year
- Code for Single-step Retrosynthesis model Retroprime☆34Updated 3 years ago
- ☆35Updated last year
- ☆40Updated 4 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆82Updated 5 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆31Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆39Updated 4 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- ☆48Updated 10 months ago