1 / 27

Open source software and web services for designing therapeutic molecules

This resource, curated by G.P.S. Raghava at the Head Bioinformatics Centre, IMTECH Chandigarh, highlights the significance of open source software in the design and discovery of therapeutic molecules. It emphasizes public drug discovery initiatives tailored for developing countries, showcasing examples of vital software and web services. Topics include molecular editing, structure optimization, and machine learning applications in cheminformatics. Access valuable tools for drug development at important sites such as Open Source Drug Discovery (OSDD), CRDD, and Raghava's group resources.

vinny
Download Presentation

Open source software and web services for designing therapeutic molecules

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. G. P. S. Raghava, Head Bioinformatics Centre, Institute of Microbial Technology, Chandigarh Open source software and web services for designing therapeutic molecules Important Web Sites Open Source Drug Discovery(OSDD) http://www.osdd.net/ CRDD Site: http://crdd.osdd.net/ Raghava’s Group: http://www.imtech.res.in/raghava/

  2. Software Development for Drug Discovery Importance of Open Source for Drug Discovery • Discovery of Drug by Public for Public • Drugs for Disease Specific to Developing Countries (like India) • Development of Drugs for diseases of poor persons • Process of Discovery will be fast (few to many contributors) • Academic institutes/universities and small industry may afford

  3. Examples of open source software • Operating Systems • Linux • FreeBSD, OpenBSD, and NetBSD • Internet • Apache (> 50% of the world's web servers) • BIND: DNS for the entire Internet. • Sendmail (Most email servers) • OpenSSL (standard for secure communication) • Programming Tools • Languages (Perl, Python, PHP) • GNU compilers and tools (GCC, Make)

  4. The amount of fund required depends on the success rate at the clinical trial stage

  5. An overview of the workflow of in silico drug designing process

  6. Important Points Source of Molecules (databases or repositories) Molecular Editors (editing & viewing existing molecules) Analog Generators (software used to generate analogs) Structure Optimization (Energy/geometry of molecules) Calculation of Molecular Descriptors Chemical Similarity Search Development of QSAR/QSPR Models Classification and Clustering of Small Molecules Docking Small Molecules in Macromolecules Pharmacophore Tools/Search Software for ADMET Techniques Designing of Inhibitors Major Initiatives towards affordable drugs

  7. Databases and resources managing and hosting chemical compounds

  8. List of major molecular editors, frequently used for drawing and editing molecules

  9. Analogs generation softwares

  10. List of software and web servers used for structure optimization of molecules

  11. Important software and webserver for computing molecular descriptors

  12. Similarity search algorithms and their web links

  13. Machine learning and feature selection techniques in cheminformatics

  14. List of chemical clustering tools and their web addresses

  15. Different types of pharmocophore searching softwares

  16. Some open source initiatives for drug discovery with their research area

  17. Platform for Discovering and Designing of Drug Molecules • Load Data • Calculate descriptors • CDK • Padel • ADMET Properties • MetaPred • ToxiPred • DrugMint • Screening Databases • FDA molecules • PUBChem • Zinc datbase • Format coversion • SMILE • MOL • SDF • Babel • Pharmacophore

  18. Thankyou

More Related