NCL-Pune, India. NCL-Pune, India.

"The true rewards of HONEST work are neither to be SEEN nor HANDLED, They are NOT measured by a GOLD STANDARD nor by any material result. They are not acclaimed by the applause of the crowd. They lie within you; in your own knowledge that you have done your BEST! that you have striven to reach your own STARDARD of your HIGHEST Powers. You will often perhaps always, fail to reach your own IDEAL but comforted ideals are not for attainment; but for pursuit!" - Lord Moynihan

 

About Us

We are working in the area of chemoinformatics for the past two decades especially to develop tools for academic/industrial research. In this direction we made several predictive studies related to Drug Discovery Research (QSAR, QSPR and QSTR) . We applied QSPR strategy for predicting Melting point of diverse class of organic molecules  . As part of innovative research we developed a methodology for molecular encoding as barcodes [click]  with truly computable structures for inventory management. In order to handle high data we developed a program ChemXtreme to harvest chemical information  from entire Internet using search engines like Google and extracted data such molecular properties, activities, and toxicity of molecules were converted in to specialized databases. ChemStar(5) is another program developed to handle large amount of molecular data using Distributed computing environment (Ref 4-5) and applied for calculating molecular properties for the entire collection of PubChem database. We also contributed in compiling MSDS datasheets for Central Pollution Control Board-New Delhi. Chemical Data mining of Indian Medicinal Plants and Traditional Chinese medicine from Scientific literature covering past four decades to build DoMINE (in progress).

What is new ? 

 List of Updated Publications (click) MILESTONES

 

Issue-1: Chemoinformatics for virtual screening and drug discovery Comb Chem High Throughput Screen. 2015 Vol 18 (6)

Issue-2: Chemoinformatics for virtual screening and drug discovery Comb Chem High Throughput Screen. 2015 Vol 18 (7)


Chemoinformatics for virtual screening and drug discovery Comb Chem High Throughput Screen. 2015 Jul 3.

 

Editorial (Thematic Issue: Design and Development of New Chemoinformatics Tools for Virtual Screening) , 18(6): 526 – 527 (2015)  Muthukumarasamy Karthikeyan and Renu Vyas.
DOI: 10.2174/138620731806150902190608

 

1. Role of Open Source Tools and Resources in Virtual Screening for Drug Discovery, 18(6): 528 – 543 (2015)Muthukumarasamy Karthikeyan and Renu Vyas.
DOI: 10.2174/1386207318666150703111911


2. ChemScreener: A Distributed Computing Tool for Scaffold based Virtual Screening, 18(6): 544 – 561 (2015)Muthukumarasamy Karthikeyan, Deepak Pandit and Renu Vyas.
DOI: 10.2174/1386207318666150703112242

3. Prediction of Bioactive Compounds Using Computed NMR Chemical Shifts, 18(6): 562 – 576 (2015) Muthukumarasamy Karthikeyan, Pattuparambil Ramanpillai Rajamohanan and Renu Vyas.DOI: 10.2174/1386207318666150703113312

4. Protein Ligand Complex Guided Approach for Virtual Screening, 18(6): 577 – 590  (2015) Muthukumarasamy Karthikeyan, Deepak Pandit and Renu Vyas.
DOI: 10.2174/1386207318666150703112620

5. MegaMiner: A Tool for Lead Identification Through Text Mining Using Chemoinformatics Tools and Cloud Computing Environment, 18(6): 591 – 603  (2015) Muthukumarasamy Karthikeyan, Yogesh Pandit, Deepak Pandit and Renu Vyas.

DOI: 10.2174/1386207318666150703113525

6. Design and Development of ChemInfoCloud: An Integrated Cloud Enabled Platform for Virtual Screening, 18(6): 604 – 619  (2015) Muthukumarasamy Karthikeyan, Deepak Pandit, Arvind Bhavasar and Renu Vyas.

DOI: 10.2174/1386207318666150703113656

Editorial (Thematic Issue: Role of Data and Methods in Chemoinformatics for Virtual Screening), 18(7): 622 - 623 (2015)Muthukumarasamy Karthikeyan and Renu Vyas.
DOI: 10.2174/138620731807150903101821

7. Pharmacophore and Docking Based Virtual Screening of Validated Mycobacterium tuberculosis Targets, 18(7): 624 – 637  (2015) Renu Vyas, Muthukumarasamy Karthikeyan, Ganesh Nainaru and Murugan Muthukrishnan.

DOI: 10.2174/1386207318666150703112759

8. Role of Chemical Reactivity and Transition State Modeling for Virtual Screening, 18(7): 638 – 657  (2015) Muthukumarasamy Karthikeyan, Renu Vyas, Sanjeev S. Tambe, Deepthi Radhamohan and Bhaskar D Kulkarni.
DOI: 10.2174/1386207318666150703113135

9. A Study of Applications of Machine Learning Based Classification Methods for Virtual Screening of Lead Molecules, 18(7): 658 – 672  (2015) Renu Vyas, Sanket Bapat, Esha Jain, Sanjeev S. Tambe, Muthukumarasamy Karthikeyan and Bhaskar D Kulkarni.

DOI: 10.2174/1386207318666150703112447

10. Chemoinformatics Approach for Building Molecular Networks from Marine Organisms, 18(7): 673 – 684  (2015) Muthukumarasamy Karthikeyan, Deepika Nimje, Rakhi Pahujani, Kushal Tyagi, Sanket Bapat, Renu Vyas and Krishna Pillai Padmakumar.
DOI: 10.2174/1386207318666150703112950

11. Muthukumarasamy Karthikeyan1 , Renu Vyas Chemical Structure Representations and Applications in Computational Toxicity Computational Toxicology : Volume I Methods in Molecular Biology  (2012)   Volume: 929 , 167-192  |  DOI: 10.1007/978-1-62703-050-2_8 (URL)

12. Distributed Chemical Computing Using ChemStar: Open Source Java RMI Architecture applied to Large Scale Molecular Data from PubChem. (2008) J. Chem. Inf. Model., 48 (4), 691-703.

13. Harvesting Chemical Information from the Internet Using a Distributed Approach: ChemXtreme (2006) J. Chem. Inf. Model., 46 (2), 452 -46 1.

14. General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks. (2005) J. Chem. Inf. Model.; 45(3) pp 581 - 590. (Update 22 may 2011: Dataset-2 12618 entries Range  Model (unpublished))

15. Encoding and Decoding Graphical Chemical Structures as Two-Dimensional (PDF417) Barcodes M. (2005) J. Chem. Inf. Model.; 45(3) pp 572 - 580

16. Chemoinformatics A tool for modern drug discovery, (2002) Intl. J. Inf. Tech Mgmt. 1, (1), 69-82. [DOI: 10.1504/IJITM.2002.001188]

 

  1. ChemRobot: Harvest Chemical Data from Images (LINK)

  2. Text Book : Practical Chemoinformatics ,


Patents (India)

1 AUTOMATIC CLASSIFICATION OF BIOMOLECULAR INTERACTIONS BY ENERGY PROFILE FINGERPRINTING  IN  (Filing in progress)
2 A REMOTE COMPUTING ENVIRONMENT METHOD, SYSTEM AND APPARATUS FOR MOLECULAR INVESTIGATION BY EMAIL PLATFORM  IN  3527/DEL/2015
3 METHOD FOR ENCODING LARGE SCALE MOLECULAR LIBRARY IN BARCODING FORMAT  IN  1325/DEL/2015
4 NEW METHOD FOR THE SYNTHESIS OF (R)-PHENOXYBENZAMINE HYDROCHLORIDE EMPLOYING AZIRIDINE RING OPENING AS A KEY STEP   IN  1844/DEL/2014
5 DEVELOPMENT OF NMR CHEMICAL SHIFT FINGERPRINTS AND APPLICATIONS  IN  1874/DEL/2013
6 AUTOMATIC HARVESTING OF MOLECULAR INFORMATION RASTER GRAPHICS  IN  2420/DEL/2011

Patents (International)

7 AUTOMATIC HARVESTING OF MOLECULAR INFORMATION RASTER GRAPHICS  US  14/241285
8 DEVELOPMENT OF NMR CHEMICAL SHIFT FINGERPRINTS AND APPLICATIONS  WO  PCT/IB2014/062585  
9 AUTOMATIC HARVESTING OF MOLECULAR INFORMATION RASTER GRAPHICS  WO  PCT/IN2012/000567

Copyright (Software)

10 I C B C ( INTERNAL COMPATIBLE BAR CODE GENERATOR)  IN  L-19372/2001
11 ICIS (Interactive Chemical Information System) IN 1996

 

Text Book : Practical Chemoinformatics (Springer 2014) [click link]

[ FORWARD and FRONT MATTER]

Text Book : Practical Chemoinformatics , Springer 2014 (ISBN: 978-81-322-1779-4) http://www.springer.com/chemistry/book/978-81-322-1779-4
Ch 1.   
Open-Source Tools, Techniques, and Data in Chemoinformatics . M Karthikeyan and Renu Vyas. Practical Chemoinformatics © Springer India 2014 Pages 1-92 . DOI 10.1007/978-81-322-1780-0_1
Ch 2.    Chemoinformatics Approach for the Design and Screening of focused virtual libraries M Karthikeyan and Renu Vyas. Practical Chemoinformatics © Springer India 2014 . Pages 93-131  DOI 10.1007/978-81-322-1780-0_2
Ch 3.    Machine Learning Methods in Chemoinformatics for Drug Discovery M Karthikeyan and Renu Vyas. Practical Chemoinformatics © Springer India 2014 .Pages 133-194 DOI 10.1007/978-81-322-1780-0_3
Ch 4.    Docking and pharmacophore modeling for virtual screening M Karthikeyan and Renu Vyas. Practical Chemoinformatics © Springer India 2014 .Pages 195-269 DOI 10.1007/978-81-322-1780-0_4
Ch 5.    Active site directed pose prediction programs for efficient filtering of molecules M Karthikeyan and Renu Vyas. Practical Chemoinformatics © Springer India 2014 .Pages 271-316 DOI 10.1007/978-81-322-1780-0_5
Ch 6.    Representation, fingerprinting and modeling of chemical reactions. M Karthikeyan and Renu Vyas. Practical Chemoinformatics © Springer India 2014 .Pages 317-374 DOI 10.1007/978-81-322-1780-0_6
Ch 7.    Predictive methods for Organic Spectral data Simulation. M Karthikeyan and Renu Vyas. Practical Chemoinformatics © Springer India 2014 . Pages 375-414 DOI 10.1007/978-81-322-1780-0_7
Ch 8.    Chemical Text mining for Lead Discovery. M Karthikeyan and Renu Vyas. Practical Chemoinformatics © Springer India 2014 .Pages 415-449. DOI 10.1007/978-81-322-1780-0_8
Ch 9.    Integration of Automated Work flow in Chemoinformatics for drug discovery. M Karthikeyan and Renu Vyas. Practical Chemoinformatics © Springer India 2014 .Pages 451-499. DOI 10.1007/978-81-322-1780-0_9
Ch 10.    Cloud computing Infrastructure development for Chemoinformatics. M Karthikeyan and Renu Vyas. Practical Chemoinformatics © Springer India 2014 . Pages 501-528 .DOI 10.1007/978-81-322-1780-0_10

To create awareness and promote CHEMOINFORMATICS among the academic community and other scientific funding agencies in India, we recently organized an International Conference on Chemoinformatics (Jan 22-24, 2007) at National Chemical Laboratory, first of its kind in the country [photos]  [Read More..]. We also provide academic and industrial training in building chemical-biological databases related to chemoinformatics and other In-house built Databases and commercial databases and Molecular Informatics Tools.

 

ChemInfoCloud (2012)  ChemRobot: Harvest Chemical Data from Images (LINK)

Government Sponsored Projects:

 Working in Molecular Informatics (Application of HPC tools using distributed and cloud computing architecture to handle large scale molecular data ~100 millions+ defining virtual chemical space of selected protein targets or therapeutic category, Organic reaction modeling using QM & QC and extension to biological systems (INSPIRE Project 12 FYP 2012-17), predictive QSAR (properties, toxicity, activity) , artificial neural networks and other machine learning tools, textmining, Visual computing for molecular informatics and application in drug design, lead optimization, materials, Education, Research and Management). Inventory and automation for sample tracking (NORMS 12 FYP 2012-17), chemical risk assessment and hazard analysis (Industrial Safety Processess modeling and simulations). Millions of docking being performed in a HPC enviroment to understand protein-ligand interactions by insilico studies (Figure). Practical Chemoinformatics (from Springer) highlights the power of programming computers for chemoinformatics applications.

 Compute Molecular Descriptors using Moltable Portal! [Click]

  International Conference on Chemoinformatics

  1.  International Conference on Chemoinformatics, 23-25 January 2007, National Chemical Laboratory, Pune

Relevant Publications: (Big Data Challenges in Chemoinformatics: 10 billion web pages, 80 million molecules, 40 million Docking, Chemically intelligent Digital Eye)
 

Muthukumarasamy Karthikeyan Ph.D,

DST BOYSCAST FELLOW & DBT OVERSEAS ASSOCIATE (Univ Northcarlina Chapel Hill, USA)

For Complete Profile:[CV-PDF]

[NCL-Site]

[LinkedIn]

[ResearchGate]

[Official website/Resume]

Address for Correspondance:  (Download Visiting Card)

Muthukumarasamy Karthikeyan Ph.D, MBA

Principal Scientist, (CHEMOINFORMATICS)

Digital Information Resource Center (DIRC) & Centre of Excellence in Scientific Computing
CSIR-National Chemical Lab. Pune - 411 008, INDIA
Email: karthincl@gmail.com, m.karthikeyan@ncl.res.in
Ph: (O) +91-(0)-20 2590-2483+91-(0)-20 2590-2483 (M-F: 9.00AM-5.30PM IST) Mobile: +91-(0)-976-742-7981+91-(0)-976-742-7981 
URL:
http://moltable.ncl.res.in/

 [click to read PhD thesis (Organic Synthesis)  Pune University ]  [MBA: Marketing Generic Drugs in India (IGNOU)] &&  [Expertise: MSc Computer Science (FOSS) : ChemRobot: Visual Computing for Molecular Informatics (Anna University)]

 

 

 free hit counter
moltable Counter