RekerLab / DeepDelta
DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict property differences between two molecules.
☆46Updated 11 months ago
Alternatives and similar repositories for DeepDelta:
Users that are interested in DeepDelta are comparing it to the libraries listed below
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆37Updated last week
- ☆44Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design☆46Updated last month
- ☆26Updated 8 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆42Updated last week
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆33Updated 11 months ago
- Thompson Sampling☆59Updated last month
- ☆28Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆11Updated 6 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- ☆17Updated last year
- ☆56Updated last year
- ☆19Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 9 months ago
- An open library to work with pharmacophores.☆43Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆40Updated this week
- Machine learning accelerated docking screens☆27Updated 3 weeks ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆34Updated 9 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆29Updated this week
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆34Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆19Updated last year