MolecularAI / Lib-INVENT-datasetLinks
☆20Updated 2 years ago
Alternatives and similar repositories for Lib-INVENT-dataset
Users that are interested in Lib-INVENT-dataset are comparing it to the libraries listed below
Sorting:
- ☆26Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- ☆12Updated 3 years ago
- ☆49Updated 2 months ago
- ☆36Updated last year
- ☆25Updated 5 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆24Updated 11 months ago
- ☆17Updated 2 years ago
- ☆36Updated 4 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 10 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- ☆25Updated 2 years ago
- ☆16Updated 9 months ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆29Updated last year
- ☆26Updated last year
- ☆27Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 4 months ago
- 3D ligand-based pharmacophore modeling☆50Updated 2 months ago