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Chemoinformatics approaches to virtual screening

1, 2008

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4.07 - Predictive Quantitative Structure–Activity Relationship Modeling

Comprehensive Medicinal Chemistry II, 2007, Vol.4, p.149-165

Tropsha, A.

Second Edition, 2007

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Accurate classification of protein structural families using coherent subgraph analysis

Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing, 2004, p.411

2004

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Compositional preferences in quadruplets of nearest neighbor residues in protein structures: statistical geometry analysis

Proceedings. IEEE International Joint Symposia on Intelligence and Systems (Cat. No.98EX174), 1998, p.163-168

1998

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Functional Neighbors: Inferring Relationships between Non-Homologous Protein Families Using Family-Specific Packing Motifs

2008 IEEE International Conference on Bioinformatics and Biomedicine, 2008, p.199-206

2008

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Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search

Advances in Information Retrieval, 2024, p.34-49

2024

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Chapter 7 Variable Selection QSAR Modeling, Model Validation, and Virtual Screening

Annual Reports in Computational Chemistry, 2006, Vol.2, p.113-126

Tropsha, Alexander

2006

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Workflow for Domain- and Task-Sensitive Curation of Knowledge Graphs, with Use Case of DRKG

2022 IEEE International Conference on Big Data (Big Data), 2022, p.3692-3701

2022

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Explaining Drug-Discovery Hypotheses Using Knowledge-Graph Patterns

2021 IEEE International Conference on Big Data (Big Data), 2021, p.3709-3716

2021

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QSAR Modeling and QSAR Based Virtual Screening, Complexity and Challenges of Modern

Encyclopedia of Complexity and Applied Systems Science, 2009, p.7071-7088

Tropsha, Alexander

2009

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Application of Predictive QSAR Models to Database Mining

Chemoinformatics in Drug Discovery, 2005, p.437-455

2005

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Dataset Modelability by QSAR: Continuous Response Variable

Practical Aspects of Computational Chemistry V, 2021, p.233-253

2021

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Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment

Handbook of Computational Chemistry, p.2303-2340

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Mining protein family specific residue packing patterns from protein structure graphs

Annual Conference on Research in Computational Molecular Biology: Proceedings of the eighth annual international conference on Resaerch in computational molecular biology; 27-31 Mar. 2004, 2004, p.308-315

2004

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QSAR modelingQSAR and QSAR Based Virtual screeningQSAR based, ComplexityQSAR based and Challenges of Modern

Encyclopedia of Complexity and Systems Science, p.7071-7088

Tropsha, Alexander

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Semantics-driven frequent data pattern mining on electronic health records for effective adverse drug event monitoring

2013 IEEE International Conference on Bioinformatics and Biomedicine, 2013, p.608-611

2013

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Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment

Handbook of Computational Chemistry, 2014, p.1309-1342

2014

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Computational Tools for ADMET Profiling

Computational Toxicology, 2018, p.211-244

2018

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Front Matter

Chemoinformatics Approaches to Virtual Screening, 2008, p.1-2

2008

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Subject Index

Chemoinformatics Approaches to Virtual Screening, 2008, p.1-1

2008

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Preface

Chemoinformatics Approaches to Virtual Screening, 2008, p.1-5

2008

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Chemoinformatics Approaches to Virtual Screening, 2008, p.1-6

2008

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Identification of Sequence-Specific Tertiary Packing Motifs in Protein Structures using Delaunay Tessellation

Computational Methods for Macromolecules: Challenges and Applications, p.477-494

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Compound Library Design - Principles and Applications

Chemoinformatics Approaches to Virtual Screening, 2008, p.1-1

2008

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Early ADME/T Predictions: Toy or Tool?

Chemoinformatics Approaches to Virtual Screening, 2008, p.1-1

2008

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Chemoinformatics approaches to virtual screening

4.07 - Predictive Quantitative Structure–Activity Relationship Modeling

Accurate classification of protein structural families using coherent subgraph analysis

Compositional preferences in quadruplets of nearest neighbor residues in protein structures: statistical geometry analysis

Functional Neighbors: Inferring Relationships between Non-Homologous Protein Families Using Family-Specific Packing Motifs

Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search

Chapter 7 Variable Selection QSAR Modeling, Model Validation, and Virtual Screening

Workflow for Domain- and Task-Sensitive Curation of Knowledge Graphs, with Use Case of DRKG

Explaining Drug-Discovery Hypotheses Using Knowledge-Graph Patterns

QSAR Modeling and QSAR Based Virtual Screening, Complexity and Challenges of Modern

Application of Predictive QSAR Models to Database Mining

Dataset Modelability by QSAR: Continuous Response Variable

Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment

Mining protein family specific residue packing patterns from protein structure graphs

QSAR modelingQSAR and QSAR Based Virtual screeningQSAR based, ComplexityQSAR based and Challenges of Modern

Semantics-driven frequent data pattern mining on electronic health records for effective adverse drug event monitoring

Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment

Computational Tools for ADMET Profiling

Front Matter

Subject Index

Preface

Table of Contents

Identification of Sequence-Specific Tertiary Packing Motifs in Protein Structures using Delaunay Tessellation

Compound Library Design - Principles and Applications

Early ADME/T Predictions: Toy or Tool?

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