List of works - Rajarshi Guha

A 1536-well quantitative high-throughput screen to identify compounds targeting cancer stem cells.

scientific article

A Survey of Quantitative Descriptions of Molecular Structure

scientific article

A look back at a pilot of the citation typing ontology ⬇️

scientific article published on 3 February 2023

A systematic and prospectively validated approach for identifying synergistic drug combinations against malaria.

scientific article published on 11 April 2018

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

scientific article

Aurora B kinase is a potent and selective target in MYCN-driven neuroblastoma

scientific article published on 21 October 2015

Beautifying Data in the Real World ⬇️

chapter from a book from 2009

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

scientific article

Blockade of oncogenic IκB kinase activity in diffuse large B-cell lymphoma by bromodomain and extraterminal domain protein inhibitors

scientific article

ChemInform Abstract: Structure-Activity Landscape Index: Identifying and Quantifying Activity Cliffs

Chemical Informatics Functionality in R

scientific article (publication date: 2007)

Chemical Screens Identify Drugs that Enhance or Mitigate Cellular Responses to Antibody-Toxin Fusion Proteins

scientific article

Cheminformatics ⬇️

scientific article

Determining the Validity of a QSAR Model ? A Classification Approach

Determining the validity of a QSAR model--a classification approach

scientific article published in January 2005

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

article

Development of QSAR models to predict and interpret the biological activity of artemisinin analogues

scientific article

Development of linear, ensemble, and nonlinear models for the prediction and interpretation of the biological activity of a set of PDGFR inhibitors

scientific article published in November 2004

Diversifying cheminformatics

scientific article published on 25 April 2022

Ensemble feature selection: consistent descriptor subsets for multiple QSAR models

scientific article published on 4 April 2007

Ensemle Feature Selection: Consistent Descriptor Subsets for Multiple QSAR Models

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

scientific article published on 20 September 2017

Exploiting synthetic lethality for the therapy of ABC diffuse large B cell lymphoma

scientific article

Exploring Structure-Activity Data Using the Landscape Paradigm

scientific article

Exploring uncharted territories: predicting activity cliffs in structure-activity landscapes

scientific article published on 16 August 2012

Flexible Web service infrastructure for the development and deployment of predictive models

scientific article published on 25 January 2008

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

article

Generation of QSAR sets with a self-organizing map.

scientific article

Helping to improve the practice of cheminformatics

scientific article

High-throughput combinatorial screening identifies drugs that cooperate with ibrutinib to kill activated B-cell-like diffuse large B-cell lymphoma cells

scientific article

Implementing cheminformatics

scientific article published on 05 February 2019

Improving reproducibility and reusability in the Journal of Cheminformatics

scientific article published on 30 June 2023

Inhibition of ceramide metabolism sensitizes human leukemia cells to inhibition of BCL2-like proteins

scientific article

Interpreting computational neural network QSAR models: a measure of descriptor importance

scientific article published in May 2005

Journal of Cheminformatics, ORCID, and GitHub ⬇️

article in the Journal of Cheminformatics, 8 July 2019

KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries

scientific article

Learning cheminformatics

Local lazy regression: making use of the neighborhood to improve QSAR predictions

scientific article published in July 2006

MEK inhibition induces MYOG and remodels super-enhancers in RAS-driven rhabdomyosarcoma

scientific article published on 01 July 2018

Modelling of compound combination effects and applications to efficacy and toxicity: state-of-the-art, challenges and perspectives

scientific article

Navigating structure–activity landscapes

scientific article

On exploring structure-activity relationships

scientific article published on January 2013

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

scientific article

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

scientific article published in 2011

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

article published in 2010

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

article

Open Notebook Science – Falcipain-2 Preliminary Results

article published in 2008

Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond

scientific article (publication date: July 2016)

Pharmacological and genomic profiling of neurofibromatosis type 1 plexiform neurofibroma-derived schwann cells.

scientific article published on 12 June 2018

PubChem as a Source of Polypharmacology

scientific article

R-NN curves: an intuitive approach to outlier detection using a distance based method

scientific article

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics ⬇️

scientific article

Reply to “FAIR chemical structure in the Journal of Cheminformatics”

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

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

scientific article published on 29 October 2019

Scalable partitioning and exploration of chemical spaces using geometric hashing.

scientific article published in January 2006

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

scientific article

Synergy Maps: exploring compound combinations using network-based visualization

scientific article (publication date: 2015)

The Blue Obelisk-interoperability in chemical informatics

peer-reviewed research article

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

scientific article

The CombiUgi Project and Closing the Open Science Loop

The Rise and Fall of a Scaffold: A Trend Analysis of Scaffolds in the Medicinal Chemistry Literature

scientific article published on 13 December 2017

The Ups and Downs of Structure–Activity Landscapes ⬇️

scientific article published on January 1, 2011

Therapeutic strategies for diffuse midline glioma from high-throughput combination drug screening

scientific article published on 01 November 2019

Towards interoperable and reproducible QSAR analyses: Exchange of datasets

scientific article (publication date: 2010)

Userscripts for the life sciences

scientific article

Using a neural network for mining interpretable relationships of West Nile risk factors

scientific article published on 29 September 2010

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

scientific article

Web service infrastructure for chemoinformatics

scientific article published on 29 June 2007

What is the role of cheminformatics in a pandemic?

scientific article published on 02 March 2021

List of works by Rajarshi Guha

A 1536-well quantitative high-throughput screen to identify compounds targeting cancer stem cells.

A Survey of Quantitative Descriptions of Molecular Structure

A look back at a pilot of the citation typing ontology ⬇️

A systematic and prospectively validated approach for identifying synergistic drug combinations against malaria.

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

Aurora B kinase is a potent and selective target in MYCN-driven neuroblastoma

Beautifying Data in the Real World ⬇️

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

Blockade of oncogenic IκB kinase activity in diffuse large B-cell lymphoma by bromodomain and extraterminal domain protein inhibitors

ChemInform Abstract: Structure-Activity Landscape Index: Identifying and Quantifying Activity Cliffs

Chemical Informatics Functionality in R

Chemical Screens Identify Drugs that Enhance or Mitigate Cellular Responses to Antibody-Toxin Fusion Proteins

Cheminformatics ⬇️

Determining the Validity of a QSAR Model ? A Classification Approach

Determining the validity of a QSAR model--a classification approach

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

Development of QSAR models to predict and interpret the biological activity of artemisinin analogues

Development of linear, ensemble, and nonlinear models for the prediction and interpretation of the biological activity of a set of PDGFR inhibitors

Diversifying cheminformatics

Ensemble feature selection: consistent descriptor subsets for multiple QSAR models

Ensemle Feature Selection: Consistent Descriptor Subsets for Multiple QSAR Models

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

Exploiting synthetic lethality for the therapy of ABC diffuse large B cell lymphoma

Exploring Structure-Activity Data Using the Landscape Paradigm

Exploring uncharted territories: predicting activity cliffs in structure-activity landscapes

Flexible Web service infrastructure for the development and deployment of predictive models

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

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

Generation of QSAR sets with a self-organizing map.

Helping to improve the practice of cheminformatics

High-throughput combinatorial screening identifies drugs that cooperate with ibrutinib to kill activated B-cell-like diffuse large B-cell lymphoma cells

Implementing cheminformatics

Improving reproducibility and reusability in the Journal of Cheminformatics

Inhibition of ceramide metabolism sensitizes human leukemia cells to inhibition of BCL2-like proteins

Interpreting computational neural network QSAR models: a measure of descriptor importance

Journal of Cheminformatics, ORCID, and GitHub ⬇️

KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries

Learning cheminformatics

Local lazy regression: making use of the neighborhood to improve QSAR predictions

MEK inhibition induces MYOG and remodels super-enhancers in RAS-driven rhabdomyosarcoma

Modelling of compound combination effects and applications to efficacy and toxicity: state-of-the-art, challenges and perspectives

Navigating structure–activity landscapes

On exploring structure-activity relationships

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

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

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

Open Notebook Science – Falcipain-2 Preliminary Results

Open Notebook Science – Falcipain-2 Preliminary Results

Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond

Pharmacological and genomic profiling of neurofibromatosis type 1 plexiform neurofibroma-derived schwann cells.

PubChem as a Source of Polypharmacology

R-NN curves: an intuitive approach to outlier detection using a distance based method

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics ⬇️

Reply to “FAIR chemical structure in the Journal of Cheminformatics”

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

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

Scalable partitioning and exploration of chemical spaces using geometric hashing.

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

Synergy Maps: exploring compound combinations using network-based visualization

The Blue Obelisk-interoperability in chemical informatics

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

The CombiUgi Project and Closing the Open Science Loop

The Rise and Fall of a Scaffold: A Trend Analysis of Scaffolds in the Medicinal Chemistry Literature

The Ups and Downs of Structure–Activity Landscapes ⬇️

Therapeutic strategies for diffuse midline glioma from high-throughput combination drug screening

Towards interoperable and reproducible QSAR analyses: Exchange of datasets

Userscripts for the life sciences

Using a neural network for mining interpretable relationships of West Nile risk factors

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

Web service infrastructure for chemoinformatics

What is the role of cheminformatics in a pandemic?