PatWalters / cheminformaticsbook
These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models"
☆11Updated 11 years ago
Related projects ⓘ
Alternatives and complementary repositories for cheminformaticsbook
- ☆27Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆34Updated last year
- ChEMBL Similarity Search☆17Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆21Updated 6 years ago
- PIDGINv4☆10Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆17Updated 9 months ago
- ☆33Updated 8 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆12Updated 5 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- ☆16Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆27Updated last month
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆18Updated 6 months ago
- ☆18Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆18Updated 8 months ago
- ☆26Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆32Updated last month
- Augmented Memory and Beam Enumeration implementation☆21Updated 5 months ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆10Updated 9 months ago
- ☆22Updated 7 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 10 months ago
- AutoCorrelation of Pharmacophore Features☆15Updated last year
- Automate MD associated calculations☆29Updated 3 weeks ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 7 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year