DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict property differences between two molecules.
☆51Mar 11, 2024Updated 2 years ago
Alternatives and similar repositories for DeepDelta
Users that are interested in DeepDelta are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Apr 14, 2023Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆28Oct 31, 2022Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- Fully automated high-throughput MD pipeline☆101Updated this week
- ☆13Oct 9, 2024Updated last year
- Another Molecular String Representation☆10Updated this week
- Fully automated docking pipeline (can be run in distributed environments)☆72Jun 17, 2026Updated 3 weeks ago
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆32Jul 29, 2025Updated 11 months ago
- ☆22Dec 11, 2024Updated last year
- A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.☆11May 4, 2022Updated 4 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 3 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆32Dec 8, 2023Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 7 months ago
- ☆10Jul 30, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- ☆29May 5, 2025Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆123Jun 12, 2026Updated 3 weeks ago
- Modern Hopfield Network (MHN) for template relevance prediction☆49Sep 4, 2023Updated 2 years ago
- ☆42Nov 10, 2020Updated 5 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆19Dec 2, 2025Updated 7 months ago
- ☆14Mar 7, 2024Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Jun 15, 2017Updated 9 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago