active learning for accelerated high-throughput virtual screening
☆211Jun 15, 2024Updated 2 years ago
Alternatives and similar repositories for molpal
Users that are interested in molpal are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- pythonic interface to virtual screening software☆93Sep 4, 2025Updated 10 months ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 11 months ago
- CReM: chemically reasonable mutations framework☆277Jul 9, 2026Updated 2 weeks ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆514Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆195Jul 11, 2026Updated 2 weeks ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆135Jul 29, 2021Updated 4 years ago
- ☆376May 24, 2025Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 3 months ago
- faster docking☆21Apr 7, 2021Updated 5 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
- Thompson Sampling☆81May 7, 2025Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆62Mar 16, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206Jun 28, 2026Updated 3 weeks ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- ☆54Jan 17, 2026Updated 6 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆65Dec 17, 2025Updated 7 months ago
- Open Drug Discovery Toolkit☆468Dec 13, 2022Updated 3 years ago
- Simple package for fast molecular similarity searches☆176Jul 16, 2026Updated last week
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆213Feb 15, 2025Updated last year
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆74Aug 23, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A script to run structural alerts using the RDKit and ChEMBL☆168Feb 17, 2026Updated 5 months ago
- Speed virtual screening by 50X☆100Mar 24, 2023Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆121Jun 12, 2026Updated last month
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 9 months ago
- A deep learning framework for molecular docking☆956Jun 29, 2026Updated 3 weeks ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- ☆179Apr 22, 2022Updated 4 years ago
- ☆28Oct 31, 2022Updated 3 years ago
- ☆14May 15, 2024Updated 2 years ago