Rajarshi Guha

发表

Flexible Web Service Infrastructure for the Development and Deployment of Predictive Models

Rajarshi Guha, 2008, J. Chem. Inf. Model..

Towards interoperable and reproducible QSAR analyses: Exchange of datasets

Egon L. Willighagen, Ola Spjuth, Rajarshi Guha, 2010, J. Cheminformatics.

Counting Clusters Using R-NN Curves

Ting Chen, Rajarshi Guha, Debojyoti Dutta, 2007, J. Chem. Inf. Model..

Synergy Maps: exploring compound combinations using network-based visualization

Rajarshi Guha, Andreas Bender, Richard Lewis, 2015, Journal of Cheminformatics.

Figure 14: [Informatics analysis pipeline].

Rajarshi Guha, William Buchser, Mark Collins, 2014 .

Cheminformatics

Egon L. Willighagen, Rajarshi Guha, John P. Overington, 2012, CACM.

Web 2.0 for Grids and e-Science

Geoffrey C. Fox, Rajarshi Guha, Marlon Pierce, 2003 .

Scaffold-Based Analytics: Enabling Hit-to-Lead Decisions by Visualizing Chemical Series Linked across Large Datasets

Rajarshi Guha, Ajit Jadhav, Dac-Trung Nguyen, 2019, J. Chem. Inf. Model..

Chemical Informatics Functionality in R

Rajarshi Guha, R. Guha, 2007 .

SQMD: Architecture for Scalable, Distributed Database System Built on Virtual Private Servers

Rajarshi Guha, Marlon E. Pierce, Kangseok Kim, 2008, 2008 IEEE Fourth International Conference on eScience.

BioAssay Research Database (BARD): chemical biology and probe-development enabled by structured metadata and result types

Rajarshi Guha, Dac-Trung Nguyen, Stuart L. Schreiber, 2014, Nucleic Acids Res..

PubChem as a Source of Polypharmacology

Bin Chen, Rajarshi Guha, David J. Wild, 2009, J. Chem. Inf. Model..

A Risk Factor Analysis of West Nile Virus: Extraction of Relationships from a Neural-Network Model

Rajarshi Guha, Debarchana Ghosh, R. Guha, 2010, SBP.

Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository

Rajarshi Guha, José L. Medina-Franco, Richard A. Houghten, 2009, J. Chem. Inf. Model..

Moving Targets: Monitoring Target Trends in Drug Discovery by Mapping Targets, GO Terms, and Diseases

Barbara Zdrazil, Rajarshi Guha, Lars Richter, 2019, bioRxiv.

Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions

Ting Chen, Rajarshi Guha, Debojyoti Dutta, 2006, J. Chem. Inf. Model..

R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method

Ting Chen, Rajarshi Guha, Debojyoti Dutta, 2006, J. Chem. Inf. Model..

Ensemble Feature Selection: Consistent Descriptor Subsets for Multiple QSAR Models

Ting Chen, Rajarshi Guha, Debojyoti Dutta, 2007, J. Chem. Inf. Model..

Generate PMML for Various Models [R package pmml version 2.3.1]

Michael Hahsler, Graham J. Williams, Rajarshi Guha, 2020 .

Web Service Infrastructure for Chemoinformatics

Rajarshi Guha, Geoffrey Fox, Marlon E. Pierce, 2007, J. Chem. Inf. Model..

Interpreting Computational Neural Network QSAR Models: A Measure of Descriptor Importance

Rajarshi Guha, Peter C. Jurs, 2005, J. Chem. Inf. Model..

Assessing How Well a Modeling Protocol Captures a Structure-Activity Landscape

Rajarshi Guha, John H. Van Drie, R. Guha, 2008, J. Chem. Inf. Model..

METHODS TO IMPROVE THE RELIABILITY, VALIDITY AND INTERPRETABILITY OF QSAR MODELS

Rajarshi Guha, R. Guha, 2005 .

Use of genetic algorithm and neural network approaches for risk factor selection: A case study of West Nile virus dynamics in an urban environment

Rajarshi Guha, Debarchana Ghosh, R. Guha, 2010, Comput. Environ. Urban Syst..

Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays

Rajarshi Guha, Stephan C. Schürer, R. Guha, 2008, J. Comput. Aided Mol. Des..

Extending Validation and Providing Interpretability for QSAR Models

Rajarshi Guha, 2005 .

Exploring Uncharted Territories: Predicting Activity Clis in Structure-Activity Landscapes

Rajarshi Guha, R. Guha, 2012, J. Chem. Inf. Model..

Improving Usability and Accessibility of Cheminformatics Tools for Chemists through Cyberinfrastructure and Education

Rajarshi Guha, Geoffrey Fox, Marlon E. Pierce, 2012, Silico Biol..

Interpreting Computational Neural Network Quantitative Structure-Activity Relationship Models: A Detailed Interpretation of the Weights and Biases

Rajarshi Guha, David T. Stanton, Peter C. Jurs, 2005, J. Chem. Inf. Model..

Evaluating disease similarity using latent Dirichlet allocation

Rajarshi Guha, Noel Southall, Tyler Peryea, 2015, bioRxiv.

Structure-Activity Landscape Index: Identifying and Quantifying Activity Cliffs

Rajarshi Guha, John H. Van Drie, R. Guha, 2008, J. Chem. Inf. Model..

Interface to the 'CDK' Libraries [R package rcdk version 3.5.0]

Rajarshi Guha, 2020 .

Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing

Ting Chen, Rajarshi Guha, Debojyoti Dutta, 2006, J. Chem. Inf. Model..

Learning cheminformatics

Rajarshi Guha, Egon Willighagen, 2020, Journal of Cheminformatics.

Chemical Data Mining of the NCI Human Tumor Cell Line Database

Rajarshi Guha, Yuqing Wu, Gordon M. Crippen, 2007, J. Chem. Inf. Model..

Exploring the Role of Small Molecules in Biological Systems Using Network Approaches

Rajarshi Guha, Rajarshi Guha, Saumya Das, 2016 .

Advances in cheminformatics methodologies and infrastructure to support the data mining of large, heterogeneous chemical datasets.

Rajarshi Guha, Marlon Pierce, Geoffrey Fox, 2010, Current computer-aided drug design.

Determining the Validity of a QSAR Model - A Classification Approach

Rajarshi Guha, Peter C. Jurs, P. Jurs, 2005, J. Chem. Inf. Model..

Development of Linear, Ensemble, and Nonlinear Models for the Prediction and Interpretation of the Biological Activity of a Set of PDGFR Inhibitors

Rajarshi Guha, Peter C. Jurs, P. Jurs, 2004, J. Chem. Inf. Model..

Userscripts for the Life Sciences

Egon L. Willighagen, Rajarshi Guha, Christoph Steinbeck, 2007, BMC Bioinformatics.

Drug Target Ontology to Classify and Integrate Drug Discovery Data

Rajarshi Guha, Tudor I. Oprea, Cristian G. Bologa, 2017 .

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

Egon L. Willighagen, Ola Spjuth, Rajarshi Guha, 2017, Journal of Cheminformatics.

Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues

Rajarshi Guha, Peter C. Jurs, P. Jurs, 2004, J. Chem. Inf. Model..

The Blue Obelisk—Interoperability in Chemical Informatics

Egon L. Willighagen, Rajarshi Guha, Christoph Steinbeck, 2006, J. Chem. Inf. Model..

GOAssay: from Gene Ontology to Assays IDentifiers – Towards Automatic Functional Annotation of PubChem BioAssays

Rajarshi Guha, Patrick Ruch, Julien Gobeill, 2009 .

On the interpretation and interpretability of quantitative structure–activity relationship models

Rajarshi Guha, R. Guha, 2008, J. Comput. Aided Mol. Des..

On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?

Rajarshi Guha, José L. Medina-Franco, J. Medina-Franco, 2014, Journal of Cheminformatics.

Open Notebook Science Challenge Solubilities of Organic Compounds in

Antony J. Williams, Rajarshi Guha, Cameron Neylon, 2010 .

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

Igor V. Filippov, Egon L. Willighagen, Ola Spjuth, 2011, J. Cheminformatics.

Pharos: Collating protein information to shed light on the druggable genome

Rajarshi Guha, Tudor I. Oprea, Larry A. Sklar, 2016, Nucleic Acids Res..

The NCATS BioPlanet – An Integrated Platform for Exploring the Universe of Cellular Signaling Pathways for Toxicology, Systems Biology, and Chemical Genomics

Ruili Huang, Anton Simeonov, Rajarshi Guha, 2019, Front. Pharmacol..

Drug target ontology to classify and integrate drug discovery data

Rajarshi Guha, Tudor I. Oprea, Ubbo Visser, 2017, J. Biomed. Semant..

Helping to improve the practice of cheminformatics

Egon L. Willighagen, Rajarshi Guha, 2017, Journal of Cheminformatics.

Implementing cheminformatics

Rajarshi Guha, R. Guha, 2019, Journal of Cheminformatics.