Search Results for "molecular docking softwares"
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Showing 9 open source projects for "molecular docking softwares"
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ProcureDesk is an integrated purchasing and invoicing platform tailored to help small to medium sized businesses streamline their procurement processes. This user-friendly system automates workflows and consolidates purchasing data into a centralized dashboard, allowing companies to control spending and enhance transparency efficiently. Features like automated invoice matching, simple requisition creation, and immediate cash flow insights minimize manual tasks and boost operational efficiency. ProcureDesk is perfect for smaller enterprises leveraging big-business strategies to reduce costs and optimize their purchasing activities. Discover how ProcureDesk can transform your procurement process into a more effective and manageable part of your business.
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CODESOFT is an enterprise-level RFID and barcode label design application offering unmatched flexibility, power, and support. Available in print-only, single-user, and network configurations, CODESOFT is designed to meet all of your barcode labeling needs. Whether your goal is streamlining label printing, printing labels using a form, connecting a scale to your label template, or integrating your business database with your label templates, CODESOFT provides a solution for your organization’s most advanced labeling needs. Connect to SQL or Oracle databases for business system integrations and greater efficiency. CODESOFT includes over 100 barcode symbologies including GS1, supports all common image formats, and enables rich text editing. Native printer drivers are included for over 4,000 thermal, thermal transfer, and inkjet label printers to ensure the best label printing quality.
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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... -
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MOLS 2.0 is a free and open-source software package for peptide modeling and protein-ligand docking. Authors: Dr. D. Sam Paul, Dr. S. Nehru Viji, Dr. P. Arun Prasad, Dr. K. Vengadesan, Dr. N. Gautham. If you use MOLS 2.0 for publication, please cite - D. Sam Paul, N. Gautham, MOLS 2.0: software package for peptide modeling and protein–ligand docking, Journal of Molecular Modeling 22 (2016) 1–9. Publications related to MOLS 2.0: 1. Vengadesan, K. & Gautham, N. Enhanced sampling...
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Software and codes created in "Laboratorio de Química Computacional" of "Facultad de Ciencias y Tecnología" of "Universidad de Carabobo"
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Jupyter Dock
Perform molecular docking protocols interactively
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results. These notebooks are Python 3 compatible. Each protocol and Jupyter notebook has its own test folder for testing and reproducibility evaluation. For all notebooks, the demonstration includes the use of AutoDock Vina and Ledock. When available, some alternatives are mentioned in the protocol. Jupyter Dock's initial goal... -
This means every device on your network, and every interface on every device is automatically analyzed for performance, errors, QoS, and configuration.
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DockStream
A Docking Wrapper to Enhance De Novo Molecular Design
DockStream is a docking wrapper providing access to a collection of ligand embedders and docking backends. Docking execution and post hoc analysis can be automated via the benchmarking and analysis workflow. The flexilibity to specifiy a large variety of docking configurations allows tailored protocols for diverse end applications. DockStream can also parallelize docking across CPU cores, increasing throughput. DockStream is integrated with the de novo design platform, REINVENT, allowing one... -
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VASPMO
Visualization of wavefunctions calculated by VASP (New release: v0.41)
VASPMO aims at visualizing wavefunctions (or molecular orbitals) from VASP calculations. It reads VASP's output files PROCAR and CONTCAR, and exports an *.out file in Gaussian's output format, which can be visualized by many popular visualization tools, such as JMol, Molekel, Chemcraft, Gabedit and Molden, etc. These tools can further generate *.cube files, which can be visualized by an even wider range of softwares. 读入VASP计算得到的PROCAR和CONTCAR文件，输出Gaussian结果文件。该文件能够被常用的量子化学可视化软件（如Molekel... -
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AutoMap
AutoMap is a tool for structural biology and drug design.
AutoMap takes a series of poses obtained from molecular docking and applies the site, epitope and conformational mapping techniques to the poses to select likely ligand binding modes. -
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Extraction of binding sites of ligands and search for unknown binding sites on apoproteins. Some call it docking. Some call it binding site detections. Some call it knowledge based.
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ddutils (drug design utils) contains programs and libraries applied in drug design. It is designed to cover all fields in CADD, such as ADME, QSAR, MD, molecular docking, solvation effect and free energy prediction.
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ChangeGear provides IT staff with the functions required to manage everything from ticketing to incident, change and asset management and more. ChangeGear includes a virtual agent, self-service portals and AI-based features to support analyst and end user productivity.
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