PUBLICATIONS       

  • PITPs as targets for Selectively Interfering with Phosphoinositide Signaling In Cells. Aaron H. Nile, Ashutosh Tripathi*, Peihua Yuan, Carl J. Mousley, Sundari Suresh, Iain Wallace, Sweety D. Shah, Denise Teitco Pohlhaus, Brenda Temple, Corey Nislow, Guri Giaever, Alex Tropsha, Ronald W. Davis, Robert P. St. Onge, Vytas A. Bankaitis*, Nature Chemical Biology, 2014, 10, 76-84.
  • Identification of Putative Estrogen Receptor-mediated Endocrine Disrupting Chemicals Using QSAR and Structure-based Virtual Screening Approaches. Liying Zhang, Alexander Sedykh, Ashutosh Tripathi, Hao Zhu, Antreas Afantitis, Varnavas D. Mouchlis, Ivan Rusyn, Alexander Tropsha. Toxicology and Applied Pharmacology, 2013, 272, 67-76.
  • In Silico Screening Approaches for Lead Generation: Identification of Novel Allosteric Modulators of Human-Erythrocyte Pyruvate Kinase, Ashutosh Tripathi, Martin K. Safo Methods in Molecular Biology, 2012, 796, 351-67.
  • Using Active Site Mapping and Receptor-Based Pharmacophore Tools: Prelude to Docking and De Novo/Fragment-Based Ligand Design. Ashutosh Tripathi, J. Andrew Surface, Glen E. Kellogg. Methods in Molecular Biology, 2011, 714, 39-54. 
  • A Novel and Efficient Tool for Locating and Characterizing Protein Cavities and Binding Sites.  Ashutosh Tripathi, Glen E. Kellogg. Proteins: Structure, Functions and Bioinformatic, 2010, 78, 825-42. 
  • Computational Hydropathic Analysis and Biological Evaluation of Stilbene Derivatives that are Colchicine Site Microtubule Inhibitors having Anti-Leukemic Activity. Ashutosh Tripathi, David Durrant, Ray M. Lee, Glen E. Kellogg. Journal of Enzyme Inhibition and Medicinal Chemistry, 2009, 24, 1237-44. 
  • Design, Synthesis and Biological Evaluation of Novel Stilbene Based Anti-Tumor Agents.  Daniele Simoni, Francesco Paolo Invidiata, Marco Eleopra, Ashutosh Tripathi, Paolo Mrchetti, Riccardo Rondanin, Riccardo Baruchello, Giuseppina Grisolia, Glen  E. Kellogg, David Durrant, Ray M. Lee, Bioorganic and Medicinal Chemistry, 2009, 17, 512-522. 
  • Development of Water Soluble Derivatives of cis-3,4’,5- trimethoxy-3’-aminostilbene for Optimization and Use in Cancer Therapy. David Durrant, Joanna Richards, Ashutosh Tripathi, Glen  E. Kellogg, Paolo Mrchetti, Marco Eleopra, Giuseppina Grisolia, Daniele Simoni, Ray M. Lee, Investigational New Drugs, 2009, 27, 41-52. 
  • Stilbene Derivatives that are Colchicine Site Microtubule Inhibitors have Anti-Leukemic Activity and Minimal Systemic Toxicity. Thai Cao, David Durrant, Ashutosh Tripathi, Jihua Liu, Schickwann Tsai, Glen  E. Kellogg, Marinella Roberti, Daniele Simoni, Ray M. Lee, American Journal of Hematology, 2008, 83, 390-397.  
  • Docking and Hydropathic Scoring of Polysubstituted Pyrroles Compounds with Anti- Tubulin Activity. Ashutosh Tripathi, Micaela Fornabio, Glen E. Kellogg, John T. Gupton, David A. Gewirtz, Susan L. Mooberry, Bioorganic & Medicinal Chemistry, 2008, 16, 2235-2242.                                          
  • Complexity in Modeling, and Understanding Protonation States-Computational Titration of HIV-1 Protease Inhibitor Complex. Ashutosh Tripathi, Micaela Fornabio, Francesca Spyrakis, Andrea Mozzarelli, Pietro Cozzini, Glen E. Kellogg, Chemistry and Biodiversity, 2007, 4, 2564-2577.

PUBLICATIONS SUBMITTED/ IN PREPRATION

  • Explorative SAR and in-silico Prediction of Novel Sec14 Inhibitors with Advanced Machine Learning Methods.  Aaron H. Nile, Vytas A. Bankaitis, Ashutosh Tripathi  (in preparation) 
  • Principal Approaches and Challenges in Virtual Screening: A Benchmark Study on a Diverse Targets. Ashutosh Tripathi, Chrish Grulke, Alexander Tropsha. (in preparation)

ORAL AND POSTER PRESENTATION

  • “PITPs as Targets for Selective inhibition of Phosphoinositide Signaling in Cells.” EMBO Workshop on Protein and Lipid Function in Secretion and Endocytosis. Goldegg, Austria, 2014 **– 1st place poster
  • “Computational Screening and Design of Selective Sec14-like PITP inhibitors.” Scott Symposium on Frontiers in Biological Chemistry College Station, TX, 2013
  • “From ‘Hit’ to a ‘Blockbuster’: Computational Screening, Design and Optimization.” E. L. Wehner-Welch Foundation Chair Meeting. “Large Problems in Life Chemistry”. College Station, TX 2013.
  • “The Discovery of Ack1 Tyrosine Kinase Inhibitors using Novel Virtual Screening Approaches”. Lineberger Comprehensive Cancer Center Symposium. May 2011.
  • “In Search of Entropy, Site Flexibility, Water and Other Cool Stuff”. 2009 Gordon Conference on Computer Aided Drug Design, Tilton, New Hampshire. July 2009.
  • “Development and Application of HINT, Applied to Determining Protein-Ligand Interactions in De Novo Drug Design”. Annual Summit on Systems Biology, Richmond, Virginia. June 2009.
  • “Computer Based De Novo Design of Novel Pyrrole Based Anti-Cancer Agents from HINT Complementary maps”. AAPS Annual Meeting and Exposition, Atlanta, GA, November 2008.
  • New Anti-Cancer Agents: De Novo Design from HINT Complementary Maps”. 236th American Chemical Society National Meeting and Exposition, Philadelphia, PA, United States, August 2008. 
  • Computational Modeling and Biological Evaluation of Stilbene Analogs as Microtubule Inhibitors Having Anti-Leukemic Activity”. Massey Cancer Center, Cancer Research Retreat, June 2008.
  • Harnessing Computational Power – Creating an Integrated Environment for Structural Biology and Drug Discovery”. Institute for Structural Biology and Drug Discovery Student Seminar, Virginia Commonwealth University, April 2008.
  • Computational Hydrpathic Analysis of Polysubstituted Pyrroles: A New Class of Tubulin Inhibitor”. 25th American Cancer Society Virginia Cancer Researchers Seminar, Virginia Commonwealth University, November 2007.
  • Polysubstituted Pyrroles as Tubulin Inhibitors – A Docking and Hydropathic Scoring Study. VCU School of Pharmacy Research and Career Day, Virginia Commonwealth University, October 2007.
  • A New Class of Tubulin Inhibitors: Computational Hydropathic Analysis of Polysubstituted Pyrroles”. 24th Annual Daniel T. Watts Research Poster Symposium, Virginia Commonwealth University, October 2007.
  • Computational Hydropathic Analysis of Polysubstituted Pyrrole Tubulin Inhibitors: A docking Study”.   2nd Annual Summit on Systems Biology, Richmond, Virginia, June 2007.
  • Evaluating Docking Methods with a Hydropathic Scoring Function”. 232nd  ACS National Meeting, San Francisco, California, Sept 2006.                                                                    
  • Design and Biochemical Evaluation of Epothilone Analogs as New Anti-Cancer Agents”. Department of Medicinal Chemistry, School of Pharmacy Student Seminar, September 2006. 
  • Chromatographic Separation of Chiral Compounds as a Preparative Synthetic Tool”. Department of Medicinal Chemistry, School of Pharmacy Student Seminar, October 2005.