Search Results for "drug"
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Showing 61 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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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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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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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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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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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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Toxtree: Toxic Hazard Estimation
Toxicity prediction for chemical compounds
...The latest version includes the following toxicity prediction modules: -Cramer rules (oral toxicity) -Toxicity mode of action via Verhaar scheme -Skin irritation and Eye irritation prediction -Benigni / Bossa rulebase for mutagenicity and carcinogenicity prediction -START biodegradation and persistence prediction -Skin sensitisation reactivity domain -Kroes TTC Decision tree -SMARTCyp - Cytochrome P450-Mediated Drug Metabolism and metabolites prediction -Structure Alerts for the in vivo micronucleus assay in rodents (ISSMIC) -Structural Alerts for Functional Group Identification (ISSFUNC) -Structural alerts associated with covalent protein binding and DNA binding. - Ames mutagenicity Toxtree provides a plugin framework to incorporate different approaches to the estimation. ... -
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AmPEP and AxPEP
Sequence-based Antimicrobial Peptide Prediction by Random Forest
Antimicrobial peptides (AMPs) are promising candidates in the fight against multidrug-resistant pathogens due to its broad range of activities and low toxicity. However, identification of AMPs through wet-lab experiment is still expensive and time consuming. AmPEP is an accurate computational method for AMP prediction using the random forest algorithm. The prediction model is based on the distribution patterns of amino acid properties along the sequence. Our optimal model, AmPEP with 1:3... -
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Euler
A distributed graph deep learning framework.
As a general data structure with strong expressive ability, graphs can be used to describe many problems in the real world, such as user networks in social scenarios, user and commodity networks in e-commerce scenarios, communication networks in telecom scenarios, and transaction networks in financial scenarios. and drug molecule networks in medical scenarios, etc. Data in the fields of text, speech, and images is easier to process into a grid-like type of Euclidean space, which is suitable for processing by existing deep learning models. Graph is a data type in non-Euclidean space and cannot be directly applied to existing methods, requiring a specially designed graph neural network system. ... -
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Open Drug Discovery Toolkit (ODDT)
Modular and comprehensive toolkit for use in cheminformatics
Open Drug Discovery Toolkit (ODDT) is modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc. ODDT is written in Python, and makes extensive use of Numpy/Scipy. You can use any supported toolkit united under common API (for reference see Pybel or Cinfony). All methods and software based on Pybel/Cinfony should be drop-in compatible with ODDT toolkits. -
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PyHubs
Hubness-aware machine learning in Python
PyHubs is a machine learning library developed in Python containing implementations of hubness-aware machine learning algorithms together with some useful tools for machine learning experiments. According to our recent observation, old versions of PyHubs (such as 1.2.1) does not provide correct results with new versions of numpy (such as 1.16), however, we think that the most recent version of PyHubs (1.3) works correctly with new versions of numpy as well. -
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ForceGen
Derives force constants from Gaussian QM for Gromacs MD
...Examples of use include the derivation of bond force constants and equilibrium values for: -bonded metals in protein active sites -modified amino acids -small molecules/drug molecules A zip of examples files can be found by following the "Browse All Files" link. Written by Dr Anthony Nash (Oxford) Supported by Dr Thomas Collier, Prof Helen Birch & -
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SMSD
SMSD is a Java based software library for calculating MCS.
SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small molecules. This will help us to find similarity/distance between two molecules. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph (substructure). -
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Snapshot Demo
Snapshot models the genes and reactions within human cells
Snapshot is a poly-omics model of the human cell allowing you to edit genes and see how it affects cell functionality and what diseases might arise. The full Genome scale metabolic model consists of the following: 92 Genes 53 Reactions 109 Metabolites 3 Cellular Compartments 7 Diseases Which can be found here for only £2!: https://www.scarboroughbiotech.com/ Note demo version is a much smaller genome scale model. -
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OpenGrowth
OpenGrowth is a program which constructs de novo ligands for proteins.
OpenGrowth is a research program which grows new ligands in proteins by connecting small organic fragments. The details can be found in the original publication "OpenGrowth: an automated and rational algorithm for finding new protein ligands" (J. Med. Chem., http://dx.doi.org/10.1021/acs.jmedchem.5b00886). To use OpenGrowth, you will need OpenGrowth_1.0.zip and Resources_1.0.2.zip that can be found by clicking on the Files menu in the horizontal bar at the top... -
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Nuvarator
A SNV Detection Software Tools Installer Package
...NGS are methods employed for Whole Genome Sequencing, a process for determining the precise order of nucleotides within a DNA molecule which can improve the knowledge available to researchers interested in evolutionary biology, and hence lays the foundation for predicting disease susceptibility and drug response. It a GUI based software having an automated, easy to use user interface designed in shell script. It is available online at https://sourceforge.net/projects/Nuvarator It is open source and also includes a user manual which aids the user in its installation. -
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BEMoDA
Dissolution profile comparison Model Dependent-Independent Approach
...Pharm Res. 1996 Dec;13(12):1799-803) and Tsong et al. in 1996 (Tsong Y, Hammerstrom T, Sathe P, Shah VP. (1996) Statistical Assessment of Mean Differences between Two Dissolution Data Sets, Drug Info. J. 30:1105-1112). -
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Dr Assistant
Prescription writing and patient management software in Java,JavaFX
Dr Assistant is designed for doctor to write and print prescription shortly, keep patient's history drug uses and so more. Dr.Assistant is developed with JavaFX and SQLite so user don't need to worry about database. i build an exe file for windows user and successfully test it on windows 10 x64 and x84 bit version. source code ; https://github.com/kmrifat/Dr-Assistant Thank you -
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Kinetic Model Builder
GUI for building, simulating and optimizing kinetic models.
...Convenient simulation and summarization across 2-dimensional sets of stimulus conditions makes constructing stimulus-response curves incredibly simple. For ion channels, this is useful for simulating dose-response or current-voltage curves both with and without a secondary stimulus (e.g. some drug). A series of video tutorials are available at https://www.youtube.com/watch?v=7I2XPkdOvCg&list=PL-J_lULjiFsCPL2pkz8_tFe_aJ4Fc8a8k&index=1. -
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Combenefit
Synergy analyses of drug and other other agent combinations
Combenefit software is a standalone application for Windows that performs surface analyses of drug and other agent combinations to identify synergy. Please cite as: "Di Veroli,G.Y. et al. (2016) Combenefit: an interactive platform for the analysis and visualization of drug combinations. Bioinformatics." (http://bioinformatics.oxfordjournals.org/content/early/2016/05/27/bioinformatics.btw230.abstract) Current version (2.021): https://sourceforge.net/projects/combenefit/files/Combenefit%202.02%20WIN_64%20%28PREFERRED%29/ Older version for 32-bit os: https://sourceforge.net/projects/combenefit/files/WIN_32/ Quick user's guide: https://sourceforge.net/projects/combenefit/files/Combenefit_v2.02_quick_guide_v1.03.pdf/download Examples: https://sourceforge.net/projects/combenefit/files/Examples/ Template file: https://sourceforge.net/projects/combenefit/files/REPLICATE_TEMPLATE.xls/download -
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Drug Interaction Prediction
This includes the data and results obtained in this project
Data: Used data for inferring drug-drug interactions Results: Predicted positive and negative drug-drug interactions