Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.
☆25Dec 26, 2022Updated 3 years ago
Alternatives and similar repositories for D3R
Users that are interested in D3R are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 7 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆25Apr 20, 2020Updated 6 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 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.
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 8 years ago
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 7 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Compare molecular structures after energy minimization in various force fields.☆10Aug 22, 2020Updated 5 years ago
- A unified platform for theoretical and computational chemists☆18Feb 7, 2026Updated 6 months ago
- Scripts to do docking, single virtual screening, and etc.☆22Dec 19, 2023Updated 2 years ago
- Experimental small molecule hydration free energy dataset☆33Mar 29, 2022Updated 4 years ago
- ☆16May 11, 2016Updated 10 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.
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Aug 1, 2026Updated last week
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 5 months ago
- Python package for working with nucleic acid structural designs.☆16Apr 24, 2018Updated 8 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated 2 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆146May 24, 2021Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆13Feb 24, 2022Updated 4 years ago
- 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.
- This is obsolete. Use this:☆21Aug 6, 2016Updated 10 years ago
- A pocket volume analyzer for use in protein modeling.☆63Oct 2, 2022Updated 3 years ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆28Oct 15, 2021Updated 4 years ago
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆20Nov 28, 2023Updated 2 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- iScore: an MPI supported software for ranking protein-protein docking models based on a random walk graph kernel and support vector machi…☆31Jun 25, 2022Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 5 years ago
- ☆13Nov 26, 2024Updated last year
- Generates consistent PSSM and/or PDB files for protein-protein complexes☆20Jun 26, 2022Updated 4 years ago
- ☆17Mar 23, 2021Updated 5 years ago
- ☆28Jan 9, 2024Updated 2 years ago