☆29Jul 28, 2023Updated 2 years ago
Alternatives and similar repositories for PREFER
Users that are interested in PREFER are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Data repository for pkasolver☆12Mar 28, 2022Updated 4 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆15Dec 31, 2024Updated last year
- FragIt main repository☆27Mar 6, 2026Updated last month
- Examples of MolScore implementations☆12May 30, 2024Updated last year
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Python for chemoinformatics☆112Feb 10, 2021Updated 5 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆63Dec 17, 2025Updated 3 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Mar 30, 2026Updated last week
- Implementation of SCINS☆15Nov 6, 2024Updated last year
- ☆29May 5, 2025Updated 11 months ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Compilation of chemoinformatics and machine learning techniques☆62Jul 20, 2025Updated 8 months ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated 2 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Python for chemoinformatics☆52Apr 21, 2019Updated 6 years ago
- Δ-QML for medicinal chemistry☆109May 5, 2025Updated 11 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 4 months ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Sep 10, 2022Updated 3 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 6 months ago
- ☆11Oct 14, 2023Updated 2 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 6 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆163Feb 17, 2026Updated last month
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆62Sep 5, 2022Updated 3 years ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Feb 25, 2026Updated last month
- ☆16Jul 7, 2024Updated last year
- LillyMol Public Code☆16Updated this week
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆22Nov 23, 2017Updated 8 years ago