zhu-tingfei / PatentNetMLLinks
☆11Updated last year
Alternatives and similar repositories for PatentNetML
Users that are interested in PatentNetML are comparing it to the libraries listed below
Sorting:
- ☆17Updated 3 years ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆65Updated 2 years ago
- a multi-property optimization method.☆32Updated last year
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Updated last year
- MGA☆44Updated 4 years ago
- ☆17Updated 3 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33Updated 3 years ago
- ☆20Updated 11 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆65Updated 4 months ago
- ☆56Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆24Updated 2 months ago
- ☆49Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆22Updated 2 years ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆16Updated 7 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆25Updated last year
- ☆12Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- structure-based explanation methods☆28Updated last year
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆36Updated last year
- ☆51Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago