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:
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆35Updated 2 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆26Updated 2 years ago
- ☆13Updated 3 years ago
- ☆45Updated 3 weeks ago
- ☆56Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆24Updated 2 years ago
- ☆25Updated 11 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆22Updated this week
- ☆25Updated 5 months ago
- ☆17Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last month
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 8 months ago
- ☆25Updated 5 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Python API for Pharmer☆12Updated 5 years ago
- ☆17Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated last week
- Fragment-based Molecular Expansion☆20Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆45Updated 4 years ago