mathcom / COMALinks
COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
☆18Updated 2 years ago
Alternatives and similar repositories for COMA
Users that are interested in COMA are comparing it to the libraries listed below
Sorting:
- ☆21Updated 2 years ago
- ☆17Updated 2 years ago
- ☆17Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Updated 3 years ago
- ☆26Updated 3 years ago
- ☆12Updated 4 years ago
- ☆26Updated 2 years ago
- ☆25Updated 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
- ☆18Updated 3 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Examples of MolScore implementations☆11Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆12Updated last year
- ☆25Updated 5 years ago
- ☆39Updated 5 years ago
- ☆28Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- Code for memory-assisted reinforcement learning☆23Updated 5 years ago
- source code for deppHop☆36Updated 3 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- ☆28Updated 2 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- ☆26Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆27Updated last year