Rajarshi Guha

Rajarshi Guha

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Rajarshi Guha

Rajarshi Guha

Publications by authors named "Rajarshi Guha"

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Novel renal medullary carcinoma cell lines, UOK353 and UOK360, provide preclinical tools to identify new therapeutic treatments.

Genes Chromosomes Cancer 2020 Apr 7. Epub 2020 Apr 7.

Urologic Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, Maryland, United States.

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http://dx.doi.org/10.1002/gcc.22847DOI Listing
April 2020

A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.

Mol Pharmacol 2019 11 12;96(5):629-640. Epub 2019 Sep 12.

National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland (T.D.L., O.W.L., K.R.B., L.C., R.G., C.K.-T., M.S., M.D.H.) and Laboratory of Cell Biology, National Cancer Institute, National Institutes of Health, Bethesda, Maryland (S.L., B.G.T., R.W.R., S.V.A., M.M.G.)

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http://dx.doi.org/10.1124/mol.119.115964DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6790066PMC
November 2019

Scaffold-Based Analytics: Enabling Hit-to-Lead Decisions by Visualizing Chemical Series Linked across Large Datasets.

J Chem Inf Model 2019 11 29;59(11):4880-4892. Epub 2019 Oct 29.

National Center for Advancing Translational Science , 9800 Medical Center Drive , Rockville , Maryland 20850 , United States.

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http://dx.doi.org/10.1021/acs.jcim.9b00243DOI Listing
November 2019

Glypican-3-Specific Antibody Drug Conjugates Targeting Hepatocellular Carcinoma.

Hepatology 2019 Aug 19;70(2):563-576. Epub 2019 Feb 19.

Laboratory of Molecular Biology, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD.

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http://doi.wiley.com/10.1002/hep.30326
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http://dx.doi.org/10.1002/hep.30326DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6482108PMC
August 2019

Journal of Cheminformatics, ORCID, and GitHub.

J Cheminform 2019 Jul 8;11(1):44. Epub 2019 Jul 8.

Vertex Pharmaceuticals, 50 Northern Avenue, Boston, MA, 02210, USA.

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http://dx.doi.org/10.1186/s13321-019-0365-4DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6613236PMC
July 2019

Implementing cheminformatics.

Authors:
Rajarshi Guha

J Cheminform 2019 Feb 5;11(1):12. Epub 2019 Feb 5.

Vertex Pharmaceuticals, 50 Northern Ave, Boston, MA, 02210, USA.

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https://jcheminf.springeropen.com/articles/10.1186/s13321-01
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http://dx.doi.org/10.1186/s13321-019-0333-zDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6689878PMC
February 2019

Canvass: A Crowd-Sourced, Natural-Product Screening Library for Exploring Biological Space.

ACS Cent Sci 2018 Dec 5;4(12):1727-1741. Epub 2018 Dec 5.

National Center for Advancing Translational Sciences, National Institutes of Health, 9800 Medical Center Drive, Rockville, Maryland 20850, United States.

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http://dx.doi.org/10.1021/acscentsci.8b00747DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6311695PMC
December 2018

Using Machine Learning to Predict Synergistic Antimalarial Compound Combinations With Novel Structures.

Front Pharmacol 2018 2;9:1096. Epub 2018 Oct 2.

Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Cambridge, United Kingdom.

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https://www.frontiersin.org/article/10.3389/fphar.2018.01096
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http://dx.doi.org/10.3389/fphar.2018.01096DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6176478PMC
October 2018

The Rise and Fall of a Scaffold: A Trend Analysis of Scaffolds in the Medicinal Chemistry Literature.

J Med Chem 2018 06 27;61(11):4688-4703. Epub 2017 Dec 27.

Division of Preclinical Innovation, National Center for Advancing Translational Sciences (NCATS) , National Institutes of Health (NIH) , 9800 Medical Center Drive , Rockville , Maryland 20850 , United States.

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http://dx.doi.org/10.1021/acs.jmedchem.7b00954DOI Listing
June 2018

A systematic and prospectively validated approach for identifying synergistic drug combinations against malaria.

Malar J 2018 Apr 11;17(1):160. Epub 2018 Apr 11.

Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.

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https://malariajournal.biomedcentral.com/articles/10.1186/s1
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http://dx.doi.org/10.1186/s12936-018-2294-5DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5896032PMC
April 2018

Modulation of Spatiotemporal Particle Patterning in Evaporating Droplets: Applications to Diagnostics and Materials Science.

ACS Appl Mater Interfaces 2017 Dec 4;9(49):43352-43362. Epub 2017 Dec 4.

Department of Chemical Engineering and ‡Department of Chemistry, Pennsylvania State University , University Park, Pennsylvania 16802, United States.

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http://dx.doi.org/10.1021/acsami.7b13675DOI Listing
December 2017

Chemotaxis of Molecular Dyes in Polymer Gradients in Solution.

J Am Chem Soc 2017 11 24;139(44):15588-15591. Epub 2017 Oct 24.

Department of Chemical Engineering, †Department of Chemistry, The Pennsylvania State University , University Park, Pennsylvania 16802, United States.

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http://dx.doi.org/10.1021/jacs.7b08783DOI Listing
November 2017

Chemical Screens Identify Drugs that Enhance or Mitigate Cellular Responses to Antibody-Toxin Fusion Proteins.

PLoS One 2016 24;11(8):e0161415. Epub 2016 Aug 24.

Division of Preclinical Innovation, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, 20850, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0161415PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4996465PMC
July 2017

A High-Throughput Screening Model of the Tumor Microenvironment for Ovarian Cancer Cell Growth.

SLAS Discov 2017 06 31;22(5):494-506. Epub 2017 Jan 31.

1 Division of Preclinical Innovation, National Center for Advancing Translational Sciences (NCATS), National Institutes of Health, Bethesda, MD, USA.

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http://dx.doi.org/10.1177/2472555216687082DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5815521PMC
June 2017

Helping to improve the practice of cheminformatics.

J Cheminform 2017 Jun 14;9(1):40. Epub 2017 Jun 14.

Department of Bioinformatics - BiGCaT, NUTRIM, Maastricht University, P.O. Box 616, UNS 50 Box 19, 6200 MD, Maastricht, The Netherlands.

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http://dx.doi.org/10.1186/s13321-017-0217-zDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5471283PMC
June 2017

Large-scale pharmacological profiling of 3D tumor models of cancer cells.

Cell Death Dis 2016 12 1;7(12):e2492. Epub 2016 Dec 1.

National Center for Advancing Translational Sciences, Division of Pre-Clinical Innovation, National Institutes of Health, Bethesda, MD, USA.

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http://dx.doi.org/10.1038/cddis.2016.360DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5261027PMC
December 2016

Ranking Differential Drug Activities from Dose-Response Synthetic Lethality Screens.

J Biomol Screen 2016 Oct 25;21(9):942-55. Epub 2016 Apr 25.

Division of Preclinical Innovation, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, MD, USA

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http://dx.doi.org/10.1177/1087057116644890DOI Listing
October 2016

Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond.

Authors:
Wesley C Van Voorhis John H Adams Roberto Adelfio Vida Ahyong Myles H Akabas Pietro Alano Aintzane Alday Yesmalie Alemán Resto Aishah Alsibaee Ainhoa Alzualde Katherine T Andrews Simon V Avery Vicky M Avery Lawrence Ayong Mark Baker Stephen Baker Choukri Ben Mamoun Sangeeta Bhatia Quentin Bickle Lotfi Bounaadja Tana Bowling Jürgen Bosch Lauren E Boucher Fabrice F Boyom Jose Brea Marian Brennan Audrey Burton Conor R Caffrey Grazia Camarda Manuela Carrasquilla Dee Carter Maria Belen Cassera Ken Chih-Chien Cheng Worathad Chindaudomsate Anthony Chubb Beatrice L Colon Daisy D Colón-López Yolanda Corbett Gregory J Crowther Noemi Cowan Sarah D'Alessandro Na Le Dang Michael Delves Joseph L DeRisi Alan Y Du Sandra Duffy Shimaa Abd El-Salam El-Sayed Michael T Ferdig José A Fernández Robledo David A Fidock Isabelle Florent Patrick V T Fokou Ani Galstian Francisco Javier Gamo Suzanne Gokool Ben Gold Todd Golub Gregory M Goldgof Rajarshi Guha W Armand Guiguemde Nil Gural R Kiplin Guy Michael A E Hansen Kirsten K Hanson Andrew Hemphill Rob Hooft van Huijsduijnen Takaaki Horii Paul Horrocks Tyler B Hughes Christopher Huston Ikuo Igarashi Katrin Ingram-Sieber Maurice A Itoe Ajit Jadhav Amornrat Naranuntarat Jensen Laran T Jensen Rays H Y Jiang Annette Kaiser Jennifer Keiser Thomas Ketas Sebastien Kicka Sunyoung Kim Kiaran Kirk Vidya P Kumar Dennis E Kyle Maria Jose Lafuente Scott Landfear Nathan Lee Sukjun Lee Adele M Lehane Fengwu Li David Little Liqiong Liu Manuel Llinás Maria I Loza Aristea Lubar Leonardo Lucantoni Isabelle Lucet Louis Maes Dalu Mancama Nuha R Mansour Sandra March Sheena McGowan Iset Medina Vera Stephan Meister Luke Mercer Jordi Mestres Alvine N Mfopa Raj N Misra Seunghyun Moon John P Moore Francielly Morais Rodrigues da Costa Joachim Müller Arantza Muriana Stephen Nakazawa Hewitt Bakela Nare Carl Nathan Nathalie Narraidoo Sujeevi Nawaratna Kayode K Ojo Diana Ortiz Gordana Panic George Papadatos Silvia Parapini Kailash Patra Ngoc Pham Sarah Prats David M Plouffe Sally-Ann Poulsen Anupam Pradhan Celia Quevedo Ronald J Quinn Christopher A Rice Mohamed Abdo Rizk Andrea Ruecker Robert St Onge Rafaela Salgado Ferreira Jasmeet Samra Natalie G Robinett Ulrich Schlecht Marjorie Schmitt Filipe Silva Villela Francesco Silvestrini Robert Sinden Dennis A Smith Thierry Soldati Andreas Spitzmüller Serge Maximilian Stamm David J Sullivan William Sullivan Sundari Suresh Brian M Suzuki Yo Suzuki S Joshua Swamidass Donatella Taramelli Lauve R Y Tchokouaha Anjo Theron David Thomas Kathryn F Tonissen Simon Townson Abhai K Tripathi Valentin Trofimov Kenneth O Udenze Imran Ullah Cindy Vallieres Edgar Vigil Joseph M Vinetz Phat Voong Vinh Hoan Vu Nao-Aki Watanabe Kate Weatherby Pamela M White Andrew F Wilks Elizabeth A Winzeler Edward Wojcik Melanie Wree Wesley Wu Naoaki Yokoyama Paul H A Zollo Nada Abla Benjamin Blasco Jeremy Burrows Benoît Laleu Didier Leroy Thomas Spangenberg Timothy Wells Paul A Willis

PLoS Pathog 2016 07 28;12(7):e1005763. Epub 2016 Jul 28.

Medicines for Malaria Venture, Geneva, Switzerland.

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http://dx.doi.org/10.1371/journal.ppat.1005763DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4965013PMC
July 2016

Living biofouling-resistant membranes as a model for the beneficial use of engineered biofilms.

Proc Natl Acad Sci U S A 2016 May 2;113(20):E2802-11. Epub 2016 May 2.

Department of Chemical Engineering, Pennsylvania State University, University Park, PA 16802; The Huck Institutes of the Life Sciences, Pennsylvania State University, University Park, PA 16802; Department of Biochemistry and Molecular Biology, Pennsylvania State University, University Park, PA 16802

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http://dx.doi.org/10.1073/pnas.1521731113DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4878488PMC
May 2016

Origins of concentration gradients for diffusiophoresis.

Soft Matter 2016 May;12(21):4686-703

Department of Chemical Engineering, Penn State University, University Park, PA 16802, USA.

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http://dx.doi.org/10.1039/c6sm00052eDOI Listing
May 2016

Modelling of compound combination effects and applications to efficacy and toxicity: state-of-the-art, challenges and perspectives.

Drug Discov Today 2016 Feb 7;21(2):225-38. Epub 2015 Sep 7.

Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. Electronic address:

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http://dx.doi.org/10.1016/j.drudis.2015.09.003DOI Listing
February 2016

Augmented efficacy of brentuximab vedotin combined with ruxolitinib and/or Navitoclax in a murine model of human Hodgkin's lymphoma.

Proc Natl Acad Sci U S A 2016 Feb 25;113(6):1624-9. Epub 2016 Jan 25.

Lymphoid Malignancies Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD 20892;

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http://dx.doi.org/10.1073/pnas.1524668113DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4760778PMC
February 2016

Selective targeting of JAK/STAT signaling is potentiated by Bcl-xL blockade in IL-2-dependent adult T-cell leukemia.

Proc Natl Acad Sci U S A 2015 Oct 22;112(40):12480-5. Epub 2015 Sep 22.

Lymphoid Malignancies Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD 20892;

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http://dx.doi.org/10.1073/pnas.1516208112DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4603455PMC
October 2015

Synergy Maps: exploring compound combinations using network-based visualization.

J Cheminform 2015 1;7:36. Epub 2015 Aug 1.

Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK.

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http://dx.doi.org/10.1186/s13321-015-0090-6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4521339PMC
August 2015

Chemogenomic profiling of endogenous PARK2 expression using a genome-edited coincidence reporter.

ACS Chem Biol 2015 May 26;10(5):1188-97. Epub 2015 Feb 26.

‡National Center for Advancing Translational Sciences, Rockville, Maryland 20850, United States.

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http://dx.doi.org/10.1021/cb5010417DOI Listing
May 2015

A high-throughput assay for small molecule destabilizers of the KRAS oncoprotein.

PLoS One 2014 5;9(8):e103836. Epub 2014 Aug 5.

Laboratory of Cancer Biology and Genetics, Center for Cancer Research, National Cancer Institute, Bethesda, Maryland, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0103836PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4122376PMC
April 2015

Whole-genome RNAi screen highlights components of the endoplasmic reticulum/Golgi as a source of resistance to immunotoxin-mediated cytotoxicity.

Proc Natl Acad Sci U S A 2015 Mar 23;112(10):E1135-42. Epub 2015 Feb 23.

Laboratory of Molecular Biology, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD 20892-4264; and

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http://dx.doi.org/10.1073/pnas.1501958112DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4364196PMC
March 2015

Genome editing-enabled HTS assays expand drug target pathways for Charcot-Marie-tooth disease.

ACS Chem Biol 2014 Nov 16;9(11):2594-602. Epub 2014 Sep 16.

National Center for Advancing Translational Sciences, National Institutes of Health , Rockville, Maryland 20850, United States.

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http://pubs.acs.org/doi/10.1021/cb5005492
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http://dx.doi.org/10.1021/cb5005492DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4245164PMC
November 2014

On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?

J Cheminform 2014 2;6:11. Epub 2014 Apr 2.

Circuito Exterior, Instituto de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, México D.F. 04510, Mexico ; Current address: Mayo Clinic, 13400 East Shea Boulevard, Scottsdale, AZ 85259, USA.

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http://dx.doi.org/10.1186/1758-2946-6-11DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4021161PMC
May 2014

High-throughput combinatorial screening identifies drugs that cooperate with ibrutinib to kill activated B-cell-like diffuse large B-cell lymphoma cells.

Proc Natl Acad Sci U S A 2014 Feb 27;111(6):2349-54. Epub 2014 Jan 27.

Division of Preclinical Innovation, National Institutes of Health Chemical Genomics Center, National Center for Advancing Translational Sciences, Metabolism Branch, Center for Cancer Research, and Developmental Therapeutics Program, Division of Cancer Treatment and Diagnosis, National Cancer Institute, National Institutes of Health, Bethesda, MD 20892.

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http://dx.doi.org/10.1073/pnas.1311846111DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3926026PMC
February 2014

Particle deposition on microporous membranes can be enhanced or reduced by salt gradients.

Langmuir 2014 Jan 10;30(3):793-9. Epub 2014 Jan 10.

Department of Chemical Engineering, The Pennsylvania State University , University Park, Pennsylvania 16802, United States.

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http://dx.doi.org/10.1021/la4044107DOI Listing
January 2014

High-content genome-wide RNAi screens identify regulators of parkin upstream of mitophagy.

Nature 2013 Dec 24;504(7479):291-5. Epub 2013 Nov 24.

Surgical Neurology Branch, National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, Maryland 20892, USA.

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http://dx.doi.org/10.1038/nature12748DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5841086PMC
December 2013

On exploring structure-activity relationships.

Authors:
Rajarshi Guha

Methods Mol Biol 2013 ;993:81-94

NIH Center for Advancing Translational Science, Rockville, MD, USA.

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http://dx.doi.org/10.1007/978-1-62703-342-8_6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4852705PMC
September 2013

Inhibition of ceramide metabolism sensitizes human leukemia cells to inhibition of BCL2-like proteins.

PLoS One 2013 16;8(1):e54525. Epub 2013 Jan 16.

Division of Hematology and Oncology, Department of Medicine, James Graham Brown Cancer Center, University of Louisville, Louisville, Kentucky, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0054525PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3546986PMC
August 2013

A survey of quantitative descriptions of molecular structure.

Curr Top Med Chem 2012 ;12(18):1946-56

NIH Center for Advancing Translational Science, 9800 Medical Center Drive, Rockville, MD 20850, USA.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3809149PMC
http://dx.doi.org/10.2174/156802612804910278DOI Listing
July 2013

Large-scale screening identifies a novel microRNA, miR-15a-3p, which induces apoptosis in human cancer cell lines.

RNA Biol 2013 Feb 25;10(2):287-300. Epub 2013 Jan 25.

Biotechnology Core Laboratory, The National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD, USA.

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http://dx.doi.org/10.4161/rna.23339DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3594287PMC
February 2013

What are we 'tweeting' about obesity? Mapping tweets with Topic Modeling and Geographic Information System.

Cartogr Geogr Inf Sci 2013 ;40(2):90-102

( ), NIH Center for Advancing Translational Science, Rockville, MD, 20850.

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http://dx.doi.org/10.1080/15230406.2013.776210DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4128420PMC
January 2013

A furoxan-amodiaquine hybrid as a potential therapeutic for three parasitic diseases().

Medchemcomm 2012 Dec;3(12):1505-1511

Department of Chemistry, Zanvyl Krieger School of Arts and Sciences, The Johns Hopkins University, 3400 North Charles Street, Baltimore, Maryland, 21218, USA ; Division of Preclinical Innovation, National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, Maryland, 20892, USA.

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http://dx.doi.org/10.1039/C2MD20238GDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3509744PMC
December 2012

Cisplatin sensitivity mediated by WEE1 and CHK1 is mediated by miR-155 and the miR-15 family.

Cancer Res 2012 Nov 31;72(22):5945-55. Epub 2012 Aug 31.

Department of Microbiology and Immunology, Georgetown University, Washington, District of Columbia, USA.

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http://dx.doi.org/10.1158/0008-5472.CAN-12-1400DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3500396PMC
November 2012

Exploring Structure-Activity Data Using the Landscape Paradigm.

Authors:
Rajarshi Guha

Wiley Interdiscip Rev Comput Mol Sci 2012 Nov;2(6)

NIH Center for Translational Therapeutics 9800 Medical Center Drive Rockville, MD 20850.

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http://dx.doi.org/10.1002/wcms.1087DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3807878PMC
November 2012

A 1536-well quantitative high-throughput screen to identify compounds targeting cancer stem cells.

J Biomol Screen 2012 Oct 27;17(9):1231-42. Epub 2012 Aug 27.

Division of Preclinical Innovation, National Center for Advancing Translational Sciences (NCATS), National Institutes of Health, Rockville, MD 20850, USA.

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http://dx.doi.org/10.1177/1087057112458152DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6993186PMC
October 2012

Dealing with the Data Deluge: Handling the Multitude Of Chemical Biology Data Sources.

Curr Protoc Chem Biol 2012 Sep 1;4:193-209. Epub 2012 Sep 1.

NIH Center for Advancing Translational Science, 9800 Medical Center Drive Rockville, MD 20850.

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http://dx.doi.org/10.1002/9780470559277.ch110262DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4655879PMC
September 2012

Exploring uncharted territories: predicting activity cliffs in structure-activity landscapes.

Authors:
Rajarshi Guha

J Chem Inf Model 2012 Aug 16;52(8):2181-91. Epub 2012 Aug 16.

NIH Center for Advancing Translational Sciences, 9800 Medical Center Drive, Rockville, Maryland 20850, USA.

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http://dx.doi.org/10.1021/ci300047kDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3448951PMC
August 2012

Improving usability and accessibility of cheminformatics tools for chemists through cyberinfrastructure and education.

In Silico Biol 2011-2012;11(1-2):41-60

Indiana University School of Informatics, Bloomington, IN 47405, USA.

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http://dx.doi.org/10.3233/CI-2008-0015DOI Listing
July 2012

Identification of mammalian protein quality control factors by high-throughput cellular imaging.

PLoS One 2012 20;7(2):e31684. Epub 2012 Feb 20.

Cell Biology of Genomes, National Cancer Institute, National Institutes of Health, Bethesda, Maryland, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0031684PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3282772PMC
June 2012

KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries.

Mol Inform 2011 Oct 4;30(10):847-50. Epub 2011 Aug 4.

The Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, Victoria 3052, Australia.

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http://dx.doi.org/10.1002/minf.201100076DOI Listing
October 2011

Chemical genomic profiling for antimalarial therapies, response signatures, and molecular targets.

Science 2011 Aug;333(6043):724-9

Laboratory of Malaria and Vector Research, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD 20892, USA.

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http://dx.doi.org/10.1126/science.1205216DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3396183PMC
August 2011

Exploratory analysis of kinetic solubility measurements of a small molecule library.

Bioorg Med Chem 2011 Jul 13;19(13):4127-34. Epub 2011 May 13.

NIH Chemical Genomics Center, National Human Genome Research Institute, NIH, Bethesda, MD 20892-3370, USA.

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https://linkinghub.elsevier.com/retrieve/pii/S09680896110035
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http://dx.doi.org/10.1016/j.bmc.2011.05.005DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3236531PMC
July 2011

Discovery of new antimalarial chemotypes through chemical methodology and library development.

Proc Natl Acad Sci U S A 2011 Apr 15;108(17):6775-80. Epub 2011 Apr 15.

Department of Chemistry and Center for Chemical Methodology and Library Development, Boston University, 590 Commonwealth Avenue, Boston, MA 02215.

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http://dx.doi.org/10.1073/pnas.1017666108DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3084078PMC
April 2011

The ups and downs of structure-activity landscapes.

Authors:
Rajarshi Guha

Methods Mol Biol 2011 ;672:101-17

NIH Chemical Genomics Center, Rockville, MD, USA.

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http://dx.doi.org/10.1007/978-1-60761-839-3_3DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3159128PMC
February 2011

Using a neural network for mining interpretable relationships of West Nile risk factors.

Soc Sci Med 2011 Feb 29;72(3):418-29. Epub 2010 Sep 29.

Kent State University, Geography, 413 McGilvery Hall, Department of Geography Kent State, Kent, OH 44242, United States.

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http://dx.doi.org/10.1016/j.socscimed.2010.09.014DOI Listing
February 2011

Towards interoperable and reproducible QSAR analyses: Exchange of datasets.

J Cheminform 2010 Jun 30;2(1). Epub 2010 Jun 30.

Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden.

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http://dx.doi.org/10.1186/1758-2946-2-5DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2909924PMC
June 2010

Advances in cheminformatics methodologies and infrastructure to support the data mining of large, heterogeneous chemical datasets.

Curr Comput Aided Drug Des 2010 Mar;6(1):50-67

School of Informatics, Indiana University, Bloomington, IN 47408, USA.

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http://dx.doi.org/10.2174/157340910790980115DOI Listing
March 2010