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1

Smoothened antagonists for hair inhibition

Jie Jack Li, Veerabahu Shanmugasundaram, Satya Reddy, Laura L. Fleischer, Zenquan Wang, Yvonne Smith, William G. Harter, Wen-Song Yue, Manju Swaroop, Ling Li, Christy Xiaodong Ji, Danielle Dettling, B

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 965 KB

english, 2010

2

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Visualization of a Multidimensional Descriptor Space

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 1.55 MB

english, 2016

3

Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation

Wan, Shunzhou, Bhati, Agastya P., Skerratt, Sarah, Omoto, Kiyoyuki, Shanmugasundaram, Veerabahu, Bagal, Sharan K., Coveney, Peter V.

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 2.26 MB

english, 2017

4

Development of an in silico model for human skin permeation based on a Franz cell skin permeability assay

Pil H. Lee, Robert Conradi, Veerabahu Shanmugasundaram

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 389 KB

english, 2010

5

Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization

Thijs Beuming, Ye Che, Robert Abel, Byungchan Kim, Veerabahu Shanmugasundaram, Woody Sherman

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2012

Language:

english

File:

PDF, 1.63 MB

english, 2012

6

An information-theoretic characterization of partitioned property spaces

Gerald M. Maggiora, Veerabahu Shanmugasundaram

Journal:

Journal of Mathematical Chemistry

Year:

2005

Language:

english

File:

PDF, 224 KB

english, 2005

7

Application of Shannon-like diversity measures to cell-based chemistry spaces

Veerabahu Shanmugasundaram, Gerald M. Maggiora

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 410 KB

english, 2011

8

Estimation of Aqueous Solubility of Organic Compounds with QSPR Approach

Hua Gao, Veerabahu Shanmugasundaram, Pil Lee

Journal:

Pharmaceutical Research

Year:

2002

Language:

english

File:

PDF, 630 KB

english, 2002

9

Rational Design and Synthesis of 4-((1R,2R)-2-Hydroxycyclohexyl)-2(trifluoromethyl)benzonitrile (PF-998425), a Novel, Nonsteroidal Androgen Receptor Antagonist Devoid of Phototoxicity for Dermatological Indications

Li, Jie Jack, Iula, Donna M., Nguyen, Maria N., Hu, Lain-Yen, Dettling, Danielle, Johnson, Theodore R., Du, Daniel Y., Shanmugasundaram, Veerabahu, Van Camp, Jennifer A., Wang, Zhi

Journal:

Journal of Medicinal Chemistry

Year:

2008

Language:

english

File:

PDF, 436 KB

english, 2008

10

Rational Design of a Topical Androgen Receptor Antagonist for the Suppression of Sebum Production with Properties Suitable for Follicular Delivery

Mitchell, Lorna H., Johnson, Theodore R., Lu, Guang Wei, Du, Daniel, Datta, Kaushik, Grzemski, Felicity, Shanmugasundaram, Veerabahu, Spence, Julie, Wade, Kim, Wang, Zhi, Sun, Kevin, Lin, Kristin, Hu,

Journal:

Journal of Medicinal Chemistry

Year:

2010

Language:

english

File:

PDF, 835 KB

english, 2010

11

Distinctive Attributes of β-Lactam Target Proteins in Acinetobacter baumannii Relevant to Development of New Antibiotics

Han, Seungil, Caspers, Nicole, Zaniewski, Richard P., Lacey, Brian M., Tomaras, Andrew P., Feng, Xidong, Geoghegan, Kieran F., Shanmugasundaram, Veerabahu

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 3.97 MB

english, 2011

12

Neighborhood-Based Prediction of Novel Active Compounds from SAR Matrices

Gupta-Ostermann, Disha, Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 1.48 MB

english, 2014

13

Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds

Lajiness, Michael S., Maggiora, Gerald M., Shanmugasundaram, Veerabahu

Journal:

Journal of Medicinal Chemistry

Year:

2004

Language:

english

File:

PDF, 163 KB

english, 2004

14

Hit-Directed Nearest-Neighbor Searching

Shanmugasundaram, Veerabahu, Maggiora, Gerald M., Lajiness, Michael S.

Journal:

Journal of Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 280 KB

english, 2005

15

Virtual Screening: Are We There Yet?

Jalaie, Mehran, Shanmugasundaram, Veerabahu

Journal:

Mini Reviews in Medicinal Chemistry

Year:

2006

Language:

english

File:

PDF, 158 KB

english, 2006

16

Monitoring the Progression of Structure–Activity Relationship Information during Lead Optimization

Shanmugasundaram, Veerabahu, Zhang, Liying, Kayastha, Shilva, de la Vega de León, Antonio, Dimova, Dilyana, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2015

Language:

english

File:

PDF, 2.19 MB

english, 2015

17

Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa

Seungil Han, Richard P. Zaniewski, Eric S. Marr, Brian M. Lacey, Andrew P. Tomaras, Artem Evdokimov, J. Richard Miller, Veerabahu Shanmugasundaram and E. J. Corey

Journal:

Proceedings of the National Academy of Sciences

Year:

2010

Language:

english

File:

PDF, 1.42 MB

english, 2010

18

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Complexity and Heterogeneity of Data for Chemical Information Science

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 246 KB

english, 2016

19

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Frontiers in Molecular Design and Chemical Information Science: Introduction

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 184 KB

english, 2016

20

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Generative Topographic Mapping Approach to Chemical Space Analysis

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 1.48 MB

english, 2016

21

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Molecular Similarity Approaches in Chemoinformatics: Early History and Literature Status

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 382 KB

english, 2016

22

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Steps Toward a Virtual Rat: Predictive Absorption, Distribution, Metabolism, and Toxicity Models

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 637 KB

english, 2016

23

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Coping with Complexity in Ligand-Based De Novo Design

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 841 KB

english, 2016

24

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || The Many Facets of Screening Library Design

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 349 KB

english, 2016

25

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Soft Sensors: Chemoinformatic Model for Efficient Control and Operation in Chemical Plants

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 1.37 MB

english, 2016

26

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Non-Specificity of Drug-Target Interactions – Consequences for Drug Discovery

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 1.67 MB

english, 2016

27

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Exploring Molecular Promiscuity from a Ligand and Target Perspective

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 1.38 MB

english, 2016

28

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || The Application of Cheminformatics in the Analysis of High-Throughput Screening Data

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 889 KB

english, 2016

29

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Data Visualization & Clustering: Generative Topographic Mapping Similarity Assessment Allied to Graph Theory Clustering

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 2.82 MB

english, 2016

30

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Editors’ Biographies

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 103 KB

english, 2016

31

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || How Many Fingers Does a Compound Have? Molecular Similarity beyond Chemical Space

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 887 KB

english, 2016

32

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Network Variants for Analyzing Target-Ligand Interactions

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 2.32 MB

english, 2016

33

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Subject Index

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 184 KB

english, 2016

34

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Going Beyond R-Group Tables

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 1.68 MB

english, 2016

35

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery

Sherborne, Bradley, Shanmugasundaram, Veerabahu, Cheng, Alan C., Christ, Clara D., DesJarlais, Renee L., Duca, Jose S., Lewis, Richard A., Loughney, Deborah A., Manas, Eric S., McGaughey, Georgia B.,

Journal:

Journal of Computer-Aided Molecular Design

Year:

2016

Language:

english

File:

PDF, 417 KB

english, 2016

36

Markov modeling reveals novel intracellular modulation of the human TREK-2 selectivity filter

Harrigan, Matthew P., McKiernan, Keri A., Shanmugasundaram, Veerabahu, Denny, Rajiah Aldrin, Pande, Vijay S.

Journal:

Scientific Reports

Year:

2017

Language:

english

File:

PDF, 2.08 MB

english, 2017

37

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Preface

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 107 KB

english, 2016

38

[ACS Symposium Series] Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath Volume 1222 || Title, Copyright, Foreword

Bienstock, Rachelle J., Shanmugasundaram, Veerabahu, Bajorath, Jürgen

Year:

2016

Language:

english

File:

PDF, 163 KB

english, 2016

39

Novel Methods for Prioritizing “Close-In” Analogs from SAR Matrices

Zhang, Liying, Johnson, Kjell, Starr, Jeremy T., Milbank, Jared B.J., Kuhn, Andrew M., Poss, Christopher S, Stanton, Robert V., SHANMUGASUNDARAM, VEERABAHU

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 1.60 MB

english, 2017

40

Inducing Protein-Protein interactions with Molecular Glues

Che, Ye, Gilbert, Adam M., Shanmugasundaram, Veerabahu, Noe, Mark C.

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 1.24 MB

english, 2018

41

Non-Traditional Antibacterial Screening Approaches for the Identification of Novel Inhibitors of the Glyoxylate Shunt in Gram-Negative Pathogens

Fahnoe, Kelly C., Flanagan, Mark E., Gibson, Glenn, Shanmugasundaram, Veerabahu, Che, Ye, Tomaras, Andrew P., Kaufmann, Gunnar F.

Journal:

Year:

2012

Language:

english

File:

PDF, 347 KB

english, 2012

42

TRPA1 ankyrin repeat six interacts with a small molecule inhibitor chemotype

Tseng, Wei Chou, Pryde, David C., Yoger, Katrina E., Padilla, Karen M., Antonio, Brett M., Han, Seungil, Shanmugasundaram, Veerabahu, Gerlach, Aaron C.

Journal:

Proceedings of the National Academy of Sciences

Year:

2018

Language:

english

File:

PDF, 1.31 MB

english, 2018

43

Cyclic Peptide Design Guided by Residual Dipolar Couplings, J-Couplings and Intramolecular Hydrogen Bond Analysis

Farley, Kathleen A., Che, Ye, Navarro-Vázquez, Armando, Limberakis, Chris, Anderson, Dennis, Yan, Jiangli, Shapiro, Michael, Shanmugasundaram, Veerabahu, Gil, Roberto R.

Journal:

Journal of Organic Chemistry

Year:

2019

Language:

english

File:

PDF, 842 KB

english, 2019

44

Machine Learning for Prioritization of Thermostabilizing Mutations for G-Protein Coupled Receptors

Muk, Sanychen, Ghosh, Soumadwip, Achuthan, Srisairam, Chen, Xiaomin, Yao, XiaoJie, Sandhu, Manbir, Griffor, Matthew C., Fennell, Kimberly F., Che, Ye, Shanmugasundaram, Veerabahu, Qiu, Xiayang, Tate,

Journal:

Biophysical Journal

Year:

2019

Language:

english

File:

PDF, 2.34 MB

english, 2019

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