greglandrum / AIDD_RDKit_Tutorial_2021
Materials from the Intro to the RDKit tutorial at AIDD 2021
☆18Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for AIDD_RDKit_Tutorial_2021
- Machine learning accelerated docking screens☆27Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- ☆13Updated last year
- ☆18Updated last year
- ☆26Updated last year
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆13Updated last week
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 6 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆10Updated 2 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- ☆18Updated 3 years ago
- ☆13Updated 4 months ago
- ☆18Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆10Updated 6 months ago
- ☆13Updated 3 years ago
- ☆11Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design☆26Updated last week
- ☆33Updated 8 months ago
- ☆17Updated 9 months ago
- ☆50Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆14Updated last month
- ☆26Updated 7 months ago
- ☆27Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆46Updated last year