Dynamic ligand-based pharmacophore modeling and virtual screening to identify mycobacterial cyclopropane synthase inhibitors
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C. Choudhury | U. D. Priyakumar | G. N. Sastry | CHINMAYEE CHOUDHURY | U DEVA PRIYAKUMAR | G NARAHARI SASTRY | U. Priyakumar
[1] F. Bushman,et al. Developing a dynamic pharmacophore model for HIV-1 integrase. , 2000, Journal of medicinal chemistry.
[2] David E. Shaw,et al. PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results , 2006, J. Comput. Aided Mol. Des..
[3] Mohammed H Bohari,et al. FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols , 2012, Journal of Molecular Modeling.
[4] David S. Wishart,et al. DrugBank: a comprehensive resource for in silico drug discovery and exploration , 2005, Nucleic Acids Res..
[5] G Narahari Sastry,et al. Molecular dynamics investigation of the active site dynamics of mycobacterial cyclopropane synthase during various stages of the cyclopropanation process. , 2014, Journal of structural biology.
[6] N. Waters,et al. Synthesis and biological evaluation of novel sulfonyl-naphthalene-1,4-diols as FabH inhibitors. , 2008, Bioorganic & medicinal chemistry letters.
[7] H. Kubinyi. QSAR and 3D QSAR in drug design Part 1: methodology , 1997 .
[8] A Srinivas Reddy,et al. Virtual screening in drug discovery -- a computational perspective. , 2007, Current protein & peptide science.
[9] W. Duan,et al. Substrates and inhibitors of human multidrug resistance associated proteins and the implications in drug development. , 2008, Current medicinal chemistry.
[10] G. N. Sastry,et al. Cation-π interaction: its role and relevance in chemistry, biology, and material science. , 2013, Chemical reviews.
[11] G. Narahari Sastry,et al. Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches , 2012, J. Chem. Inf. Model..
[12] George Papadatos,et al. The ChEMBL bioactivity database: an update , 2013, Nucleic Acids Res..
[13] Tudor I. Oprea,et al. Is There a Difference between Leads and Drugs? A Historical Perspective , 2001, J. Chem. Inf. Comput. Sci..
[14] D. Pal,et al. Role of Vertex Index in Substructure Identification and Activity Prediction: A Study on Antitubercular Activity of a Series of Acid Alkyl Ester Derivatives , 2014 .
[15] G. Varghese,et al. The Twin Epidemics of Tuberculosis and HIV , 2013, Current Infectious Disease Reports.
[16] U. Deva Priyakumar,et al. Dynamics Based Pharmacophore Models for Screening Potential Inhibitors of Mycobacterial Cyclopropane Synthase , 2015, J. Chem. Inf. Model..
[17] G Narahari Sastry,et al. Rational approaches towards lead optimization of kinase inhibitors: the issue of specificity. , 2013, Current pharmaceutical design.
[18] Matthew P. Repasky,et al. Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. , 2006, Journal of medicinal chemistry.
[19] Sheng-Yong Yang,et al. Pharmacophore modeling and applications in drug discovery: challenges and recent advances. , 2010, Drug discovery today.
[20] G. N. Sastry,et al. Virtual screening filters for the design of type II p38 MAP kinase inhibitors: a fragment based library generation approach. , 2012, Journal of molecular graphics & modelling.
[21] E. Novellino,et al. Geometrically and conformationally restrained cinnamoyl compounds as inhibitors of HIV-1 integrase: synthesis, biological evaluation, and molecular modeling. , 1998, Journal of medicinal chemistry.
[22] Debnath Pal,et al. Two new atom centered fragment descriptors and scoring function enhance classification of antibacterial activity , 2014, Journal of Molecular Modeling.
[23] H. Kubinyi. Drug research: myths, hype and reality , 2003, Nature Reviews Drug Discovery.
[24] G Narahari Sastry,et al. Cooperative or Anticooperative: How Noncovalent Interactions Influence Each Other. , 2015, The journal of physical chemistry. B.
[25] K. Mdluli,et al. The tuberculosis drug discovery and development pipeline and emerging drug targets. , 2015, Cold Spring Harbor perspectives in medicine.
[26] H. Carlson,et al. Solvation influences flap collapse in HIV‐1 protease , 2004, Proteins.
[27] H. van de Waterbeemd,et al. ADMET in silico modelling: towards prediction paradise? , 2003, Nature reviews. Drug discovery.
[28] G Narahari Sastry,et al. The efficacy of conceptual DFT descriptors and docking scores on the QSAR models of HIV protease inhibitors. , 2012, Medicinal chemistry (Shariqah (United Arab Emirates)).
[29] E. Tobinick. The value of drug repositioning in the current pharmaceutical market. , 2009, Drug news & perspectives.
[30] G. Lamichhane. Novel targets in M. tuberculosis: search for new drugs. , 2011, Trends in molecular medicine.
[31] Ruby Z Cai,et al. Effect of substitution on novel tricyclic HIV-1 integrase inhibitors. , 2006, Bioorganic & medicinal chemistry letters.
[32] Heather A Carlson,et al. Incorporating protein flexibility in structure-based drug discovery: using HIV-1 protease as a test case. , 2004, Journal of the American Chemical Society.
[33] H. Carlson. Protein flexibility and drug design: how to hit a moving target. , 2002, Current opinion in chemical biology.
[34] Alimuddin Zumla,et al. WHO's 2013 global report on tuberculosis: successes, threats, and opportunities , 2013, The Lancet.
[35] Pedro M Alzari,et al. Rising standards for tuberculosis drug development. , 2008, Trends in pharmacological sciences.
[36] A. Balaban,et al. Discovery of low nanomolar and subnanomolar inhibitors of the mycobacterial beta-carbonic anhydrases Rv1284 and Rv3273. , 2009, Journal of medicinal chemistry.
[37] Heather A Carlson,et al. Exploring experimental sources of multiple protein conformations in structure-based drug design. , 2007, Journal of the American Chemical Society.
[38] J. Bajorath,et al. Docking and scoring in virtual screening for drug discovery: methods and applications , 2004, Nature Reviews Drug Discovery.
[39] Philip E. Bourne,et al. Drug Discovery Using Chemical Systems Biology: Repositioning the Safe Medicine Comtan to Treat Multi-Drug and Extensively Drug Resistant Tuberculosis , 2009, PLoS Comput. Biol..
[40] F. Bailly,et al. New 2-arylnaphthalenediols and triol inhibitors of HIV-1 integrase--discovery of a new polyhydroxylated antiviral agent. , 2010, Bioorganic & medicinal chemistry.
[41] G Narahari Sastry,et al. Virtual high throughput screening in new lead identification. , 2011, Combinatorial chemistry & high throughput screening.
[42] A. Beresford,et al. The emerging importance of predictive ADME simulation in drug discovery. , 2002, Drug discovery today.
[43] G. N. Sastry,et al. Specificity Rendering ‘Hot-Spots’ for Aurora Kinase Inhibitor Design: The Role of Non-Covalent Interactions and Conformational Transitions , 2014, PloS one.