jacquesboitreaud / OptiMol
Optimization of binding affinities in chemical space for drug discovery
☆36Updated last year
Related projects ⓘ
Alternatives and complementary repositories for OptiMol
- ☆30Updated 7 months ago
- ☆18Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 8 months ago
- ☆18Updated last year
- ☆25Updated 4 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- ☆26Updated 7 months ago
- Collection of scripts / notebooks to reliably select datasets☆26Updated 9 months ago
- Kinome-wide structural pocket similarity☆10Updated last year
- ☆44Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 2 years ago
- ☆26Updated last year
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- ☆22Updated last week
- Integrative modeling of PROTAC-mediated ternary complex☆22Updated 2 years ago
- ☆56Updated 8 months ago
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- ☆26Updated last year
- ☆36Updated 3 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated 11 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆23Updated last month
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆40Updated 2 weeks ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year