ci-lab-cz / ibenchmarkLinks
Benchmark interpretation of QSAR models
☆15Updated 3 years ago
Alternatives and similar repositories for ibenchmark
Users that are interested in ibenchmark are comparing it to the libraries listed below
Sorting:
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆27Updated 4 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- ☆31Updated 2 years ago
- ☆22Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ChEMBL Similarity Search☆17Updated 5 years ago
- ☆32Updated 9 months ago
- cime public repository☆33Updated 3 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 8 years ago
- PIDGINv4☆13Updated 3 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Updated 3 months ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- ☆11Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆45Updated 3 years ago
- Derivation of structural alerts from bioactivity data sets☆31Updated 9 years ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago