Works matching IS 18607179 AND DT 2018 AND VI 13 AND IP 6

Results: 24

Cover Feature: CH<italic>I</italic>PMUNK: A Virtual Synthesizable Small‐Molecule Library for Medicinal Chemistry, Exploitable for Protein–Protein Interaction Modulators (ChemMedChem 6/2018).

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 466, doi. 10.1002/cmdc.201800126

By:

Humbeck, Lina;
Weigang, Sebastian;
Schäfer, Till;
Mutzel, Petra;
Koch, Oliver

Publication type:

Article

Special Issue: Cheminformatics in Drug Discovery.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 467, doi. 10.1002/cmdc.201800123

By:

Bender, Andreas;
Brown, Nathan

Publication type:

Article

Cover Feature: AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein–Ligand Association (ChemMedChem 6/2018).

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 465, doi. 10.1002/cmdc.201800125

By:

Cuzzolin, Alberto;
Deganutti, Giuseppe;
Salmaso, Veronica;
Sturlese, Mattia;
Moro, Stefano

Publication type:

Article

Front Cover: Chemogenomic Active Learning's Domain of Applicability on Small, Sparse qHTS Matrices: A Study Using Cytochrome P450 and Nuclear Hormone Receptor Families (ChemMedChem 6/2018).

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 464, doi. 10.1002/cmdc.201800124

By:

Rakers, Christin;
Najnin, Rifat Ara;
Polash, Ahsan Habib;
Takeda, Shunichi;
Brown, J. B.

Publication type:

Article

3D‐e‐Chem: Structural Cheminformatics Workflows for Computer‐Aided Drug Discovery.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 614, doi. 10.1002/cmdc.201700754

By:

Kooistra, Albert J.;
Vass, Márton;
McGuire, Ross;
Leurs, Rob;
de Esch, Iwan J. P.;
Vriend, Gert;
Verhoeven, Stefan;
de Graaf, Chris

Publication type:

Article

In Silico Studies Designed to Select Sesquiterpene Lactones with Potential Antichagasic Activity from an In‐House Asteraceae Database.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 634, doi. 10.1002/cmdc.201700743

By:

Acevedo, Chonny Herrera;
Scotti, Luciana;
Scotti, Marcus Tullius

Publication type:

Article

Specific Noncovalent Interactions Determine Optimal Structure of a Buried Ligand Moiety: QM/MM and Pure QM Modeling of Complexes of the Small‐Molecule CD4 Mimetics and HIV‐1 gp120.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 627, doi. 10.1002/cmdc.201700728

By:

Moraca, Francesca;
Rinaldo, David;
Smith, III, Amos B.;
Abrams, Cameron F.

Publication type:

Article

Caveat Usor: Assessing Differences between Major Chemistry Databases.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 470, doi. 10.1002/cmdc.201700724

By:

Southan, Christopher

Publication type:

Article

CH<italic>I</italic>PMUNK: A Virtual Synthesizable Small‐Molecule Library for Medicinal Chemistry, Exploitable for Protein–Protein Interaction Modulators.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 532, doi. 10.1002/cmdc.201700689

By:

Humbeck, Lina;
Weigang, Sebastian;
Schäfer, Till;
Mutzel, Petra;
Koch, Oliver

Publication type:

Article

Bioisosteric Replacements Extracted from High‐Quality Structures in the Protein Databank.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 607, doi. 10.1002/cmdc.201700679

By:

Seddon, Matthew P.;
Cosgrove, David A.;
Gillet, Valerie J.

Publication type:

Article

Chemogenomic Active Learning's Domain of Applicability on Small, Sparse qHTS Matrices: A Study Using Cytochrome P450 and Nuclear Hormone Receptor Families.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 511, doi. 10.1002/cmdc.201700677

By:

Rakers, Christin;
Najnin, Rifat Ara;
Polash, Ahsan Habib;
Takeda, Shunichi;
Brown, J. B.

Publication type:

Article

Consensus Predictive Model for Human K562 Cell Growth Inhibition through Enalos Cloud Platform.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 555, doi. 10.1002/cmdc.201700675

By:

Afantitis, Antreas;
Leonis, Georgios;
Gambari, Roberto;
Melagraki, Georgia

Publication type:

Article

Hit Dexter: A Machine‐Learning Model for the Prediction of Frequent Hitters.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 564, doi. 10.1002/cmdc.201700673

By:

Stork, Conrad;
Wagner, Johannes;
Friedrich, Nils‐Ole;
de Bruyn Kops, Christina;
Šícho, Martin;
Kirchmair, Johannes

Publication type:

Article

Comparative Molecular Dynamics Simulation of Aggregating and Non‐Aggregating Inhibitor Solutions: Understanding the Molecular Basis of Promiscuity.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 500, doi. 10.1002/cmdc.201700654

By:

Ghattas, Mohammad A.;
Bryce, Richard A.;
Al Rawashdah, Sara;
Atatreh, Noor;
Zalloum, Waleed A.

Publication type:

Article

Exploring Structure–Activity Relationships with Three‐Dimensional Matched Molecular Pairs—A Review.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 482, doi. 10.1002/cmdc.201700628

By:

Ehmki, Emanuel S. R.;
Rarey, Matthias

Publication type:

Article

In Silico Prediction of Compounds Binding to Human Plasma Proteins by QSAR Models.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 572, doi. 10.1002/cmdc.201700582

By:

Sun, Lixia;
Yang, Hongbin;
Li, Jie;
Wang, Tianduanyi;
Li, Weihua;
Liu, Guixia;
Tang, Yun

Publication type:

Article

AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein–Ligand Association.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 522, doi. 10.1002/cmdc.201700564

By:

Cuzzolin, Alberto;
Deganutti, Giuseppe;
Salmaso, Veronica;
Sturlese, Mattia;
Moro, Stefano

Publication type:

Article

Mapping of the Available Chemical Space versus the Chemical Universe of Lead‐Like Compounds.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 540, doi. 10.1002/cmdc.201700561

By:

Lin, Arkadii;
Horvath, Dragos;
Afonina, Valentina;
Marcou, Gilles;
Reymond, Jean‐Louis;
Varnek, Alexandre

Publication type:

Article

Rationalizing Promiscuity Cliffs.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 490, doi. 10.1002/cmdc.201700535

By:

Dimova, Dilyana;
Bajorath, Jürgen

Publication type:

Article

IChem: A Versatile Toolkit for Detecting, Comparing, and Predicting Protein–Ligand Interactions.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 507, doi. 10.1002/cmdc.201700505

By:

Da Silva, Franck;
Desaphy, Jeremy;
Rognan, Didier

Publication type:

Article

Cross‐Classified Multilevel Modelling of the Effectiveness of Similarity‐Based Virtual Screening.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 582, doi. 10.1002/cmdc.201700487

By:

Mazalan, Lucyantie;
Bell, Andrew;
Sbaffi, Laura;
Willett, Peter

Publication type:

Article

Comparison of Maximum Common Subgraph Isomorphism Algorithms for the Alignment of 2D Chemical Structures.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 588, doi. 10.1002/cmdc.201700482

By:

Duesbury, Edmund;
Holliday, John;
Willett, Peter

Publication type:

Article

Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 599, doi. 10.1002/cmdc.201700303

By:

Withnall, Michael;
Chen, Hongming;
Tetko, Igor V.

Publication type:

Article

Kinome‐Wide Profiling Prediction of Small Molecules.

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 495, doi. 10.1002/cmdc.201700180

By:

Sorgenfrei, Frieda A.;
Fulle, Simone;
Merget, Benjamin

Publication type:

Article