MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
☆20Feb 1, 2023Updated 3 years ago
Alternatives and similar repositories for MolTaut
Users that are interested in MolTaut are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 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.☆64Dec 17, 2025Updated 4 months ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- ☆54Jan 17, 2026Updated 3 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆76Mar 27, 2025Updated last year
- 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.
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Mar 3, 2026Updated last month
- Fully automated docking pipeline (can be run in distributed environments)☆56Apr 11, 2026Updated last week
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated 10 months ago
- LoQI: Low Energy QM Informed Conformer Generation☆56Mar 10, 2026Updated last month
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 4 months ago
- Official repo of the Biomeccanica Multiscala course (prof. Marco A. Deriu) - Master Degree in Biomedical engineering, Politecnico di Tori…☆12Jan 2, 2025Updated last year
- ☆38Mar 8, 2024Updated 2 years ago
- ☆57Mar 14, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆46Jul 23, 2023Updated 2 years ago
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated 2 years ago
- ☆62Sep 18, 2025Updated 7 months ago
- ☆16Mar 4, 2019Updated 7 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆25Dec 24, 2025Updated 3 months ago
- ☆13Oct 9, 2024Updated last year
- Scoring of shape and ESP similarity with RDKit☆234Aug 19, 2025Updated 8 months 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.
- active learning for accelerated high-throughput virtual screening☆203Jun 15, 2024Updated last year
- Target prediction☆14May 8, 2020Updated 5 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 10 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆92Jul 15, 2025Updated 9 months ago
- ☆21Dec 11, 2024Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆23Apr 8, 2026Updated last week
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆28Jan 9, 2024Updated 2 years ago
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 6 months ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 4 years ago
- ☆14Mar 7, 2024Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- ☆57May 9, 2025Updated 11 months ago