A. Varnek : rechercher sur Z-Library

Journal of Medicinal Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 405 KB

english, 2011

QSAR Modeling: Where Have You Been? Where Are You Going To?

Cherkasov, Artem, Muratov, Eugene N., Fourches, Denis, Varnek, Alexandre, Baskin, Igor I., Cronin, Mark, Dearden, John, Gramatica, Paola, Martin, Yvonne C., Todeschini, Roberto, Consonni, Viviana, Kuz

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 1.54 MB

english, 2014

Artificial intelligence in synthetic chemistry: achievements and prospects

Baskin, I I, Madzhidov, T I, Antipin, I S, Varnek, A A

Journal:

Russian Chemical Reviews

Année:

2017

Langue:

english

Fichier:

PDF, 915 KB

english, 2017

Tutorials in Chemoinformatics || Compound Classification Using the scikit-learn Library

Varnek, Alexandre

Année:

2017

Langue:

english

Fichier:

PDF, 225 KB

english, 2017

Rescoring of docking poses under Occam’s Razor: are there simpler solutions?

Zhenin, Michael, Bahia, Malkeet Singh, Marcou, Gilles, Varnek, Alexandre, Senderowitz, Hanoch, Horvath, Dragos

Journal:

Journal of Computer-Aided Molecular Design

Année:

2018

Langue:

english

Fichier:

PDF, 1.24 MB

english, 2018

CGRtools: Python Library for Molecule, Reaction and Condensed Graph of Reaction Processing

Nugmanov, Ramil I., Mukhametgaleev, Ravil, Akhmetshin, Tagir, Gimadiev, Timur, Afonina, Valentina, Madzhidov, Timur I., Varnek, Alexandre

Journal:

Igor I. Baskin, Natalia Kireeva, Alexandre Varnek

Année:

2019

Fichier:

PDF, 1.11 MB

2019

The One-Class Classification Approach to Data Description and to Models Applicability Domain

Journal:

Yuri L Mikhlin, Yevgeny V Tomashevich, Igor P Asanov, Alexander V Okotrub, Vladimir A Varnek, Denis V Vyalikh

Année:

2010

Langue:

english

Fichier:

PDF, 240 KB

english, 2010

Spectroscopic and electrochemical characterization of the surface layers of chalcopyrite (CuFeS2) reacted in acidic solutions

Journal:

Applied Surface Science

Année:

2004

Langue:

english

Fichier:

PDF, 274 KB

english, 2004

Comparison of applicability domains of QSAR models: application to the modelling of the environmental toxicity againstTetrahymena pyriformis

Igor V Tetko, Alexander Tropsha, H Zhu, E Papa, P Gramatica, T Öberg, D Fourches, A Varnek

Journal:

Chemistry Central Journal

Année:

2008

Langue:

english

Fichier:

PDF, 84 KB

english, 2008

Calculation of the119Sn isomer shifts in complexes of tin tetrachloride with organic ligands

V. A. Varnek, O. Kh. Poleshchuk, L. N. Mazalov, D. M. Kizhner

Journal:

V. A. Varnek, A. A. Varnek

Année:

1982

Langue:

english

Fichier:

PDF, 326 KB

english, 1982

On the nature of the isomer shift in tin(IV) tetrachloride complexes with organic ligands from quantum chemical data

Journal:

V. A. Varnek, A. A. Varnek

Année:

1997

Langue:

english

Fichier:

PDF, 256 KB

english, 1997

Quantum chemical analysis of the effect of the outer-spheric cation on the electronic state of the tin atom and isomer shift in hexafluorostannates

Journal:

V. A. Varnek, N. A. Kryuchkova, M. B. Bushuev

Année:

1998

Langue:

english

Fichier:

PDF, 197 KB

english, 1998

Quantum chemical calculations of the isomer shift in iron(II) complexes of 1,2,4-triazoles with a1A1⇔5T2spin transition

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 284 KB

english, 2006

Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison

N. Kireeva, I. I. Baskin, H. A. Gaspar, D. Horvath, G. Marcou, A. Varnek

Journal:

Geochimica et Cosmochimica Acta

Année:

2012

Langue:

english

Fichier:

PDF, 3.81 MB

english, 2012

Spectroscopic and XRD studies of the air degradation of acid-reacted pyrrhotites

Yu.L Mikhlin, A.V Kuklinskiy, N.I Pavlenko, V.A Varnek, I.P Asanov, A.V Okotrub, G.E Selyutin, L.A Solovyev

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 273 KB

english, 2002

Successful “In Silico” Design of New Efficient Uranyl Binders

Varnek, A., Fourches, D., Solov'ev, V., Klimchuk, O., Ouadi, A., Billard, I.

Journal:

Beltrami, Denis, Chagnes, Alexandre, Haddad, Mansour, Varnek, Alexandre, Mokhtari, Hamid, Courtaud, Bruno, Cote, Gérard

Année:

2007

Langue:

english

Fichier:

PDF, 266 KB

english, 2007

Recovery of uranium (VI) from concentrated phosphoric acid by mixtures of new bis(1,3- dialkyloxypropan-2-yl) phosphoric acids and tri-n-octylphosphine oxide

Journal:

Hydrometallurgy

Année:

2013

Langue:

english

Fichier:

PDF, 447 KB

english, 2013

QSPR Modeling of the Am III /Eu III Separation Factor: How Far Can we Predict ?

Varnek, Alexandre, Fourches, D., Sieffert, N., Solov'ev, V. P., Hill, C., Lecomte, M.

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 282 KB

english, 2007

Upper Rim Thioether Derivatives of Calix[4,6]Arenes: Extraction of Fission Pd(II) and Ag(I)

Torgov, V., Kostin, G., Korda, T., Stoyanov, E., Kalchenko, V., Drapailo, A., Kasyan, O., Wipff, G., Varnek, A.

Journal:

Elhabiri, Mourad, Sidorov, Pavel, Cesar-Rodo, Elena, Marcou, Gilles, Lanfranchi, Don Antoine, Davioud-Charvet, Elisabeth, Horvath, Dragos, Varnek, Alexandre

Année:

2005

Langue:

english

Fichier:

PDF, 320 KB

english, 2005

Electrochemical Properties of Substituted 2-Methyl-1,4-Naphthoquinones: Redox Behavior Predictions

Journal:

Chemistry - A European Journal

Année:

2015

Langue:

english

Fichier:

PDF, 662 KB

english, 2015

SOLVENT EXTRACTION OF METAL PICRATES BY PHOSPHORYL-CONTAINING PODANDS

Nazarenko, A.Y., Baulin, V.E., Lamb, J.D., Volkova, T.A., Varnek, A.A., Wipff, G.

Journal:

Horvath, Dragos, Brown, J., Marcou, Gilles, Varnek, Alexandre

Année:

1999

Langue:

english

Fichier:

PDF, 2.36 MB

english, 1999

An Evolutionary Optimizer of libsvm Models

Journal:

Challenges

Année:

2014

Langue:

english

Fichier:

PDF, 452 KB

english, 2014

MOLECULAR MODELLING IN SOLVENT EXTRACTION: IONOPHORES IN PURE SOLUTIONS AND AT THE LIQUID/LIQUID INTERFACE

Varnek, Alexandre, Wipff, Georges

Journal:

Polishchuk, Pavel, Tinkov, Oleg, Khristova, Tatiana, Ognichenko, Ludmila, Kosinskaya, Anna, Varnek, Alexandre, Kuz’min, Victor

Année:

1999

Langue:

english

Fichier:

PDF, 526 KB

english, 1999

Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis

Journal:

Lin, Arkadii I., Madzhidov, Timur Ismailovich, Klimchuk, Olga, Nugmanov, Ramil I., Antipin, Igor S., Varnek, Alexandre

Année:

2016

Langue:

english

Fichier:

PDF, 2.92 MB

english, 2016

Automatized assessment of protective group reactivity: a step toward big reaction data analysis

Journal:

Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre

Année:

2016

Langue:

english

Fichier:

PDF, 1.64 MB

english, 2016

Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control

Journal:

Zauhar, Randy J., Varnek, Alexander

Année:

2020

Fichier:

PDF, 2.62 MB

2020

A fast and Space-efficient boundary element method for computing electrostatic and hydration effects in large molecules

Journal:

Année:

1996

Langue:

english

Fichier:

PDF, 1.11 MB

english, 1996

Theoretical calculations of extraction selectivity: Alkali cation complexes of calix[4]-bis-crown6 in pure water, chloroform, and at a water/chloroform interface

Varnek, A., Wipff, G.

Journal:

Varnek, Alexandre, Helissen, Severine, Wipff, Georges, Collet, Andr�

Année:

1996

Langue:

english

Fichier:

PDF, 1.00 MB

english, 1996

van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution

Journal:

Chemistry - A European Journal

Année:

1998

Langue:

english

Fichier:

PDF, 336 KB

english, 1998

Adsorption of Ionophores and of Their Cation Complexes at the Water/Chloroform Interface: A Molecular Dynamics Study of a [2.2.2]Cryptand and of Phosphoryl-Containing Podands

A. Varnek, L. Troxler, G. Wipff

Journal:

Année:

1997

Langue:

english

Fichier:

PDF, 2.28 MB

english, 1997

ChemInform Abstract: Iron Chalcogenide Carbonyl Clusters and Their Heterometallic Derivatives

S. N. Konchenko, A. V. Virovets, S. V. Tkachev, N. V. Podberezskaya, V. A. Varnek

Journal:

Année:

1999

Fichier:

PDF, 24 KB

1999

ChemInform Abstract: Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments.

V. P. Solov'ev, A. Varnek, G. Wipff

Journal:

Année:

2000

Fichier:

PDF, 24 KB

2000

Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method.

A. Varnek, G. Wipff, V. P. Solovev, A. F. Solotnov

Journal:

V. P. Solov'ev, A. Varnek

Année:

2002

Fichier:

PDF, 25 KB

2002

Anti-HIV Activity of HEPT, TIBO, and Cyclic Urea Derivatives: Structure—Property Studies, Focused Combinatorial Library Generation, and Hits Selection Using Substructural Molecular Fragments Method.

Journal:

Année:

2003

Fichier:

PDF, 71 KB

2003

Quantitative Structure—Property Relationship Modeling of β-Cyclodextrin Complexation Free Energies.

Alan R. Katritzky, Dan C. Fara, Hongfang Yang, Mati Karelson, Takahiro Suzuki, Vitaly P. Solov'ev, Alexandre Varnek

Journal:

Année:

2004

Fichier:

PDF, 55 KB

2004

“In Silico” Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests.

A. Varnek, D. Fourches, V. P. Solov'ev, V. E. Baulin, A. N. Turanov, V. K. Karandashev, D. Fara, A. R. Katritzky

Journal:

Alexandre Varnek, Vitaly Solov'ev

Année:

2004

Fichier:

PDF, 17 KB

2004

ChemInform Abstract: Quantitative Structure—Property Relationships in Solvent Extraction and Complexation of Metals

Journal:

Année:

2010

Fichier:

PDF, 11 KB

2010

An application of the Miertus-Scrocco-Tomasi solvation model in molecular mechanics and dynamics simulations

A. A. Varnek, G. Wipff, A. S. Glebov, D. Feil

Journal:

Fiorella Ruggiu, Gilles Marcou, Alexandre Varnek, Dragos Horvath

Année:

1995

Langue:

english

Fichier:

PDF, 1.48 MB

english, 1995

ISIDA Property-Labelled Fragment Descriptors

Journal: