ci-lab-cz / ibenchmark
Benchmark interpretation of QSAR models
☆15Updated 2 years ago
Alternatives and similar repositories for ibenchmark:
Users that are interested in ibenchmark are comparing it to the libraries listed below
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆27Updated 3 years ago
- PIDGINv4☆10Updated 2 years ago
- ☆32Updated 4 years ago
- Python API for Pharmer☆11Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- ChEMBL Similarity Search☆17Updated 4 years ago
- ☆18Updated last month
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 10 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 9 months ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Experiments for the method comparison paper.☆23Updated 2 months ago
- Practical Cheminformatics Blog Posts☆58Updated last week
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆23Updated last year
- cime public repository☆33Updated 2 years ago
- ☆31Updated 10 months ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆10Updated 6 years ago
- A lightweight visualization tool for molecules and their properties☆14Updated 7 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated 11 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆29Updated 2 weeks ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆16Updated 2 years ago
- ☆33Updated 11 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆20Updated 2 months ago
- An implementation of the Solubility Forecast Index (SFI)☆20Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year