paper link: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-022-00643-2
☆22Sep 27, 2022Updated 3 years ago
Alternatives and similar repositories for DrugDesign
Users that are interested in DrugDesign are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]☆11Jul 10, 2026Updated last week
- Official repository for multitask deep learning models.☆19Jun 12, 2026Updated last month
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- AI Agents on 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.
- Img2SMILES generator☆27Aug 29, 2021Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Recent application of graph neural network in drug discovery☆14Mar 19, 2020Updated 6 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆14Feb 20, 2023Updated 3 years ago
- PIDGINv4☆13Mar 15, 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.
- ☆12Nov 15, 2020Updated 5 years ago
- Modeling framework for eTRANSAFE project☆13Aug 6, 2025Updated 11 months ago
- ☆11Oct 1, 2021Updated 4 years ago
- This repository contains RanDepict, an easy-to-use utility to generate a big variety of chemical structure depictions (random depiction s…☆31Oct 19, 2023Updated 2 years ago
- ☆10Apr 20, 2022Updated 4 years ago
- ☆12Jul 3, 2021Updated 5 years ago
- ☆14Sep 4, 2021Updated 4 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆16Apr 12, 2022Updated 4 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 6 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.
- ☆13Jul 13, 2019Updated 7 years ago
- Image-to-text translation of chemical molecule structures with deep learning (top-5% Kaggle solution)☆15Sep 4, 2022Updated 3 years ago
- ☆19Jul 8, 2022Updated 4 years ago
- A python package for computer-aid drug design.☆43Nov 21, 2025Updated 8 months ago
- ☆13Jun 9, 2021Updated 5 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 2 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆13Feb 24, 2022Updated 4 years ago
- ☆20Jan 31, 2021Updated 5 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.
- Source code and data files for "PEMT: A patent enrichment tool with applicability in drug discovery"☆17Jan 27, 2025Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆24Jan 16, 2015Updated 11 years ago
- a library for massive analyses of internal voids in biomolecules and ligand transport through them☆10Updated this week
- 基于osra的化学结构式识别工具☆22Apr 9, 2024Updated 2 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 6 months ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year