Tropsha, Alexander: шукати на сайті Z-Library

Isayev, Olexandr, Tropsha, Alexander, Curtarolo, Stefano

Рік:

2018

Мова:

english

Файл:

PDF, 738 KB

english, 2018

ROBOKOP: an abstraction layer and user interface for knowledge graphs to support question answering

Morton, Kenneth, Wang, Patrick, Bizon, Chris, Cox, Steven, Balhoff, James, Kebede, Yaphet, Fecho, Karamarie, Tropsha, Alexander, Wren, Jonathan

Журнал:

Bioinformatics

Рік:

2019

Файл:

PDF, 206 KB

2019

Materials Informatics (Methods, Tools and Applications) || Cognitive Chemistry: The Marriage of Machine Learning and Chemistry to Accelerate Materials Discovery

Рік:

2019

Мова:

english

Файл:

PDF, 961 KB

english, 2019

Materials Informatics (Methods, Tools and Applications) || Automated Computation of Materials Properties

Isayev, Olexandr, Tropsha, Alexander, Curtarolo, Stefano

Рік:

2019

Мова:

english

Файл:

PDF, 956 KB

english, 2019

Generalized linear response method: Application to hydration free energy calculations

Chen, Xin, Tropsha, Alexander

Журнал:

Journal of Computational Chemistry

Рік:

1999

Мова:

english

Файл:

PDF, 210 KB

english, 1999

The “random-coil” state of proteins: Comparison of database statistics and molecular simulations

Thomas M. O'Connell, Lu Wang, Alexander Tropsha, Jan Hermans

Журнал:

Weifan Zheng, Sung Jin Cho, Alexander Tropsha

Рік:

1999

Мова:

english

Файл:

PDF, 239 KB

english, 1999

Rational design of a targeted combinatorial chemical library with opiatelike activity

Журнал:

International Journal of Quantum Chemistry

Рік:

1998

Мова:

english

Файл:

PDF, 241 KB

english, 1998

Lattice protein folding with two and four-body statistical potentials

Hin Hark Gan, Alexander Tropsha, Tamar Schlick

Журнал:

Weifan Zheng, Sung Jin Cho, Chris L. Waller, Alexander Tropsha

Рік:

2001

Мова:

english

Файл:

PDF, 426 KB

english, 2001

ChemInform Abstract: Rational Combinatorial Library Design. Part 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining.

Журнал:

Alexander Golbraikh, Danail Bonchev, Alexander Tropsha

Рік:

1999

Файл:

PDF, 27 KB

1999

ChemInform Abstract: Novel Chirality Descriptors Derived from Molecular Topology.

Журнал:

Alexander Golbraikh, Danail Bonchev, Alexander Tropsha

Рік:

2001

Файл:

PDF, 24 KB

2001

Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis.

Журнал:

Рік:

2002

Файл:

PDF, 26 KB

2002

Combinatorial QSAR of Ambergris Fragrance Compounds.

Assia Kovatcheva, Alexander Golbraikh, Scott Oloff, Yun-De Xiao, Weifan Zheng, Peter Wolschann, Gerhard Buchbauer, Alexander Tropsha

Журнал:

Xiannong Chen, Libero Bartolotti, Khalid Ishaq, Alexander Tropsha

Рік:

2004

Файл:

PDF, 54 KB

2004

Molecular simulation of alkyl boronic acids: Molecular mechanics and solvation free energy calculations

Журнал:

Journal of Computational Chemistry

Рік:

1994

Мова:

english

Файл:

PDF, 868 KB

english, 1994

Making sense from antisense: A review of experimental data and developing ideas on sense–antisense peptide recognition

Alexander Tropsha, John S. Kizer, Irwin M. Chaiken

Журнал:

Journal of Molecular Recognition

Рік:

1992

Мова:

english

Файл:

PDF, 1.36 MB

english, 1992

Quantitative structure–pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k-nearest-neighbor and partial least-square analysis methods

Chee Ng, Yunde Xiao, Wendy Putnam, Bert Lum, Alexander Tropsha

Журнал:

Journal of Pharmaceutical Sciences

Рік:

2004

Мова:

english

Файл:

PDF, 125 KB

english, 2004

Novel ligands for the human histamine H1 receptor: Synthesis, pharmacology, and comparative molecular field analysis studies of 2-dimethylamino-5-(6)-phenyl-1,2,3,4-tetrahydronaphthalenes

Ola M. Ghoneim, Jacqueline A. Legere, Alexander Golbraikh, Alexander Tropsha, Raymond G. Booth

Журнал:

Bioorganic & Medicinal Chemistry

Рік:

2006

Мова:

english

Файл:

PDF, 1.02 MB

english, 2006

Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst™ HypoGen and k-nearest neighbor QSAR methods

Zhiyan Xiao, Shikha Varma, Yun-De Xiao, Alexander Tropsha

Журнал:

Michael D. Edgerton, Alexander Tropsha, Alan M. Jones

Рік:

2004

Мова:

english

Файл:

PDF, 289 KB

english, 2004

Modelling the auxin-binding site of auxin-binding protein 1 of maize

Журнал:

Phytochemistry

Рік:

1994

Мова:

english

Файл:

PDF, 996 KB

english, 1994

Accurate prediction of the bound conformation of galanthamine in the active site of torpedo californica acetylcholinesterase using molecular docking

Christian Pilger, Cecilia Bartolucci, Doriano Lamba, Alexander Tropsha, Gregor Fels

Журнал:

Alexander Golbraikh, Alexander Tropsha

Рік:

2001

Мова:

english

Файл:

PDF, 11.97 MB

english, 2001

Beware of q2!

Журнал:

Alexander Tropsha, Charles H. Reynolds

Рік:

2002

Мова:

english

Файл:

PDF, 124 KB

english, 2002

Designing Focused Libraries for Drug Discovery: Hit to Lead to Drug

Журнал:

James E. Rozzelle Jr., Alexander Tropsha, Bruce W. Erickson

Рік:

2002

Мова:

english

Файл:

PDF, 25 KB

english, 2002

Rational design of a three-heptad coiled-coil protein and comparison by molecular dynamics simulation with the GCN4 coiled coil: Presence of interior three-center hydrogen bonds

Журнал:

Protein Science

Рік:

1994

Мова:

english

Файл:

PDF, 1.11 MB

english, 1994

Pseudotorsional OCCO backbone angle as a single descriptor of protein secondary structure

Sergei Laiter, Iosif I. Vaisman, Alexander Tropsha, Doug L. Hoffman, Raj K. Singh

Журнал:

Protein Science

Рік:

1995

Мова:

english

Файл:

PDF, 2.69 MB

english, 1995

Evaluation of the relative stability of liganded versus ligand-free protein conformations using Simplicial Neighborhood Analysis of Protein Packing (SNAPP) method

Douglas B. Sherman, Shuxing Zhang, J. Bruce Pitner, Alexander Tropsha

Журнал:

Shuxing Zhang, Andrew H. Kaplan, Alexander Tropsha

Рік:

2004

Мова:

english

Файл:

PDF, 232 KB

english, 2004

HIV-1 protease function and structure studies with the simplicial neighborhood analysis of protein packing method

Журнал:

Jose Luis Medina-Franco, Alexander Golbraikh, Scott Oloff, Rafael Castillo, Alexander Tropsha

Рік:

2008

Мова:

english

Файл:

PDF, 842 KB

english, 2008

Quantitative Structure–activity Relationship Analysis of Pyridinone HIV-1 Reverse Transcriptase Inhibitors using thekNearest Neighbor Method and QSAR-based Database Mining

Журнал:

Рік:

2005

Мова:

english

Файл:

PDF, 535 KB

english, 2005

Antitumor Agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents

Shuxing Zhang, Linyi Wei, Ken Bastow, Weifan Zheng, Arnold Brossi, Kuo-Hsiung Lee, Alexander Tropsha

Журнал:

Jui-Hua Hsieh, Xiang S. Wang, Denise Teotico, Alexander Golbraikh, Alexander Tropsha

Рік:

2007

Мова:

english

Файл:

PDF, 439 KB

english, 2007

Differentiation of AmpC beta-lactamase binders vs. decoys using classificationkNN QSAR modeling and application of the QSAR classifier to virtual screening

Журнал:

Рік:

2008

Мова:

english

Файл:

PDF, 876 KB

english, 2008

Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: I. Method development

Deepak Bandyopadhyay, Jun Huan, Jan Prins, Jack Snoeyink, Wei Wang, Alexander Tropsha

Журнал:

Рік:

2009

Мова:

english

Файл:

PDF, 422 KB

english, 2009

Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: II. Case studies and applications

Deepak Bandyopadhyay, Jun Huan, Jan Prins, Jack Snoeyink, Wei Wang, Alexander Tropsha

Журнал: