Search Results for "drug"
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Showing 128 open source projects for "drug"
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BioNeMo
BioNeMo Framework: For building and adapting AI models
BioNeMo is an AI-powered framework developed by NVIDIA for protein and molecular generation using deep learning models. It provides researchers and developers with tools to design, analyze, and optimize biological molecules, aiding in drug discovery and synthetic biology applications. -
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MedgeClaw
Open-source AI research assistant for biomedicine
MedgeClaw is a specialized AI-powered research assistant tailored for biomedical and scientific workflows, built on top of OpenClaw and Claude Code architectures. It integrates a large library of domain-specific skills, enabling it to perform complex analyses in areas such as genomics, drug discovery, and clinical research. The system connects conversational interfaces with computational environments, allowing users to initiate research tasks through messaging platforms while the backend executes analyses using tools like R and Python. It includes a real-time dashboard that displays progress, generated code, and outputs, providing transparency throughout the research process. ... -
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PyRx - Virtual Screening Tool
Virtual Screening software for Computational Drug Discovery
PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process - from data preparation to job submission and analysis of the results. While it is true that there is no magic button in the drug discovery process, PyRx includes docking wizard with easy-to-use user interface which makes it a valuable tool for Computer-Aided Drug Design. ... -
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PetoronAI-Drug-Discovery
PetoronAI Drug Discovery Experiments
# PetoronAI Drug Discovery Benchmark https://github.com/01alekseev/PetoronAI PetoronAI was evaluated on the NCI-ALMANAC development dataset. • 2,225,137 experimental records • 602 experimentally measured drug pairs • Blind pair-level benchmark • 20×10 cross-validation • 99.5% validation coverage Validation: Correlation = 0.617327 MAE = 3.971799 Null model MAE = 4.656203 Sign accuracy = 64.69% Permutation p = 0.000100 Top HSA hypotheses: • Dactinomycin + Vinblastine sulfate (9.096) • Cabazitaxel + Vinblastine sulfate (8.224) • Mitoxantrone + Vinblastine sulfate (7.254) • Cabazitaxel + Mitoxantrone (7.128) • Dactinomycin + Daunorubicin HCl (6.965) Generated laboratory validation protocols (8×8 dose matrix, HSA, Bliss, Loewe, ZIP). ... -
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Claude Scientific Skills
A set of ready to use Agent Skills for research, science, engineering
Claude Scientific Skills is a large open source collection of ready-to-use scientific capabilities that extend AI coding agents into full research assistants. The project provides more than 170 curated skills covering domains such as genomics, drug discovery, medical imaging, physics, and advanced data analysis. Each skill bundles documentation, examples, and tool integrations so agents can reliably execute complex multi-step scientific workflows. The framework follows the open Agent Skills standard and works with multiple AI development environments including Claude Code, Cursor, and Codex. ... -
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QASystemOnMedicalKG
A tutorial and implement of disease centered Medical knowledge graph
...It collects structured information from vertical medical websites and imports the resulting entities and relationships into Neo4j. The included graph contains diseases, symptoms, drugs, foods, examinations, departments, and commercial drug products. Python scripts handle data collection, dictionary-based segmentation, graph construction, question classification, parsing, and database queries. The chatbot recognizes many question patterns, including symptoms, causes, complications, diet guidance, medications, examinations, prevention, treatment methods, and susceptible groups. ... -
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PIKAPIKA
A beautiful, easy-to-use and ad-free comic and game client
A beautiful, easy-to-use and ad-free manga client that can run on Windows/MacOS/Linux/Android/IOS. There are restricted levels of content in this APP (such as explicit/bloody/violent/drug abuse), users under the age of 18 must use it accompanied by a guardian, and please abide by local laws and regulations. Your star and issue are a great encouragement to developers, you can download the latest source code/installation package from the source warehouse, and express support/suggestions. VPN->Proxy->Distribution, if these three functions are set at the same time, you will access the proxy on your mobile phone's VPN, and use the proxy to request the diversion server. ... -
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ToolUniverse
Democratizing AI scientists with ToolUniverse
...Instead of requiring custom pipelines or fine-tuning, ToolUniverse wraps around existing models and enables them to reason, experiment, and iterate on complex workflows such as drug discovery, data analysis, and hypothesis testing. The platform abstracts tool usage behind a consistent interface, allowing AI agents to compose multi-step workflows, refine tool definitions automatically, and even generate new tools from natural language descriptions. -
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R packages (maintained by YJLEE)
R packages for PK/PD modeling , BE/BA, drug stability, ivivc, etc.
These R packages are developed for data analysis of PK/PD modeling & simulation, bioequivalence/bioavailability (BE/BA), drug stability, in-vitro and in-vivo correlation (ivivc), as well as therapeutic drug monitoring (TDM). -
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Protenix
A trainable PyTorch reproduction of AlphaFold 3
Protenix is an open-source, trainable PyTorch reimplementation of AlphaFold 3, developed by ByteDance with the goal of democratizing high-accuracy protein structure prediction for computational biology and drug-discovery research. Protenix provides a complete pipeline for turning protein sequences (with optional MSA / sequence alignment) or structural inputs (e.g. PDB/CIF) into full 3D atomic-level structure predictions. It supports both “full” models and lightweight variants such as “Protenix-Mini,” offering a trade-off between speed/compute cost and predictive accuracy — making structure prediction accessible even in resource-constrained environments. ... -
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MzDOCK - Multiple Ligand Docking Tool
MzDOCK is A Virtual Screening Tool For Drug Discovery Research
- Molecular Docking Virtual Screening Tool To Aid In Drug Discovery Research. - Published in Wiley, Journal of Computational Chemistry . Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27390 - Developed with Synchronized functioning of Python and Batch scripts -Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK - Integrated with Molecule Drawing Tool - JSME Editor - If you are facing any issues or for queries . -
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RetroScheme- Get Your Retrosynthesis
- RetroScheme is used for molecule sketching and retrosynthesis
... - The App is coupled with molecular sketching tool to sketch your compound - This was made to be easy for the user and can be used endlessly to assist in potential new drug synthesis -
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OpenClinic GA
Open Source Integrated Hospital Information Management System
OpenClinic GA is an open source integrated hospital information management system covering management of administrative, financial, clinical, lab, x-ray, pharmacy, meals distribution and other data. Extensive statistical and reporting capabilities. OpenClinic GA and OpenClinic GMAO are owned by Frank Verbeke, MD, PhD at Post-Factum BV (https://www.post-factum.be) -
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Chem-Parser
Molecule Sketcher and Immediate Parser to Excel, .SMI and 3D SDF
...Whether you're building predictive models or managing compound repositories, Chem-Parser offers a user-friendly interface and high-throughput parsing capability that makes it an indispensable addition to any researcher's toolkit. A must-have tool for computational chemists, medicinal chemists, and data scientists involved in drug discovery and molecular -
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CemCon
Automated SMILES-to-optimized 3D molecular structure converter
...The software is designed to simplify ligand preparation workflows for molecular docking, virtual screening, molecular dynamics simulations, and other Computer-Aided Drug Design (CADD) applications. Developed by Abhijit Reang and Sandip Das under the supervision of Dr. Arabinda Ghosh, Department of Molecular Biology and Bioinformatics, Tripura University, India. © 2026 -
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DeepChem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, etc
DeepChem aims to provide a high-quality open-source toolchain that democratizes the use of deep learning in drug discovery, materials science, quantum chemistry, and biology. DeepChem currently supports Python 3.7 through 3.9 and requires these packages on any condition. DeepChem has a number of "soft" requirements. If you face some errors like ImportError: This class requires XXXX, you may need to install some packages. Deepchem provides support for TensorFlow, PyTorch, JAX and each requires an individual pip Installation. ... -
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ChemCrow
Chemcrow
...It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development. -
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...SynergyFinder Plus: Toward Better Interpretation and Annotation of Drug Combination Screening Datasets. Genomics, Proteomics & Bioinformatics 2022, 20, 587-596 https://doi.org/10.1016/j.gpb.2022.01.004
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prediction_of_ic50
prediction of ic50 for different cancer cell lines
We have developed the web server for prediction of ic50 for different cancer cell lines, such as for lung cancer A549 cell lines, for colorectal cancer HCT116 cell lines, for blood cancer K562 cell lines. This helps the user to predict the ic50 value, lower the ic50 value indicate the more potency of compound. This information might help in lead optimization, virtual screening, etc. -
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Aestel
Applications for data management
...Both applications work with any relational data model. (Postgres and Oracle have been tested). The two applications have been initially developed for small molecule drug discovery research. However, they can be extended for use in other data domains. -
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Amazon Genomics CLI
Tool to simplify the processes of deploying the AWS infrastructure
...By removing the heavy lifting from setting up and running genomics workflows in the cloud, software developers and researchers can automatically provision, configure and scale cloud resources to enable faster and more cost-effective population-level genetics studies, drug discovery cycles, and more. -
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OpenVigil
Open pharmacovigilance data extraction, mining and analysis tool
OpenVigil provides a webinterface to analyse pharmacovigilance data, i.e., spontanous or systematic collections of treatments (drugs) and observed adverse events ("drug side effects"). FDA Adverse Event Reporting System (AERS) and other pharmacovigilance data (e.g., Canadian or German) are supported. The OpenVigil web-based analysis tools offer several analysis modes like extraction, filtering, mining of data and analyses via measurements of disproportionality like proportional reporting ratio or reporting odds ratios) and export to spreadsheets programs like Microsoft Excel or statistics programs like R. ... -
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dopewars is a drug dealing game based on "Drug Wars" by John E. Dell. Originally set in New York, your aim is to deal in drugs and make your fortune... See the website at https://dopewars.sourceforge.io for more information.
