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 last year
Alternatives and similar repositories for DeepDelta:
Users that are interested in DeepDelta are comparing it to the libraries listed below
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- ☆45Updated 4 years ago
- ☆27Updated 9 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆40Updated 2 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆28Updated last year
- ☆34Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆40Updated last year
- ☆17Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆56Updated 2 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆19Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 11 months ago
- ☆22Updated 7 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆11Updated 7 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated this week
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆20Updated 2 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆29Updated last month
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated this week