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List of works by Ye Hu

Activity Profile Sequences: a Concept to Account for the Progression of Compound Activity in Target Space and to Extract SAR Information from Analogue Series with Multiple Target Annotations ⬇️

scientific article published on November 3, 2011

Activity cliff clusters as a source of structure-activity relationship information

scientific article published on 25 February 2015

Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account

scientific article published on 8 January 2013

Activity profile relationships between structurally similar promiscuous compounds

scientific article

Activity-relevant similarity values for fingerprints and implications for similarity searching

scientific article published on 6 April 2016

Advancing the activity cliff concept

scientific article published on 30 September 2013

Analog series-based scaffolds: computational design and exploration of a new type of molecular scaffolds for medicinal chemistry

scientific article (publication date: December 2016)

AnalogExplorer2 - Stereochemistry sensitive graphical analysis of large analog series

scientific article

AnalogExplorer: a new method for graphical analysis of analog series and associated structure-activity relationship information

scientific article published on 31 October 2014

Analyzing compound activity records and promiscuity degrees in light of publication statistics

scientific article published on 6 June 2016

Assessing the Growth of Bioactive Compounds and Scaffolds over Time: Implications for Lead Discovery and Scaffold Hopping

scientific article published on 2 February 2016

Chemical transformations that yield compounds with distinct activity profiles

scientific article published on 13 April 2011

Classification of compounds with distinct or overlapping multi-target activities and diverse molecular mechanisms using emerging chemical patterns.

scientific article published on 3 June 2013

Combining Horizontal and Vertical Substructure Relationships in Scaffold Hierarchies for Activity Prediction ⬇️

scientific article published on January 27, 2011

Compound Structure-Independent Activity Prediction in High-Dimensional Target Space

scientific article

Compound promiscuity: what can we learn from current data?

scientific article

Comprehensive analysis of three-dimensional activity cliffs formed by kinase inhibitors with different binding modes and cliff mapping of structural analogues

scientific article published on 31 July 2014

Comprehensive knowledge base of two- and three-dimensional activity cliffs for medicinal and computational chemistry

Computational Exploration of Molecular Scaffolds in Medicinal Chemistry

scientific article published on 3 February 2016

Current compound coverage of the kinome.

scientific article published on 30 July 2014

Determining the Degree of Promiscuity of Extensively Assayed Compounds

scientific article

Entering the 'big data' era in medicinal chemistry: molecular promiscuity analysis revisited

scientific article

Exploration of 3D Activity Cliffs on the Basis of Compound Binding Modes and Comparison of 2D and 3D Cliffs ⬇️

scientific article published on March 14, 2012

Exploring compound promiscuity patterns and multi-target activity spaces

scientific article published on 29 January 2014

Exploring target-selectivity patterns of molecular scaffolds

scientific article published on February 2010

Exploring the scaffold universe of kinase inhibitors

scientific article

Extending the Activity Cliff Concept: Structural Categorization of Activity Cliffs and Systematic Identification of Different Types of Cliffs in the ChEMBL Database ⬇️

scientific article published on July 12, 2012

Filtering and counting of extended connectivity fingerprint features maximizes compound recall and the structural diversity of hits

scientific article published in July 2009

Follow up: Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer

scientific article

Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications.

scientific article

From structure-activity to structure-selectivity relationships: quantitative assessment, selectivity cliffs, and key compounds

scientific article published in November 2009

Growth of ligand-target interaction data in ChEMBL is associated with increasing and activity measurement-dependent compound promiscuity

scientific article

Hierarchical Analysis of Bioactive Matched Molecular Pairs, Encoded Chemical Transformations, and Associated Substructures.

scientific article published in October 2016

High-resolution view of compound promiscuity

scientific article published on 27 June 2013

How Frequently Are Pan-Assay Interference Compounds Active? Large-Scale Analysis of Screening Data Reveals Diverse Activity Profiles, Low Global Hit Frequency, and Many Consistently Inactive Compounds

scientific article

How promiscuous are pharmaceutically relevant compounds? A data-driven assessment

scientific article

Identification of Interaction Hot Spots in Structures of Drug Targets on the Basis of Three-Dimensional Activity Cliff Information

scientific article published on 12 June 2015

Improving the Search Performance of Extended Connectivity Fingerprints through Activity-Oriented Feature Filtering and Application of a Bit-Density-Dependent Similarity Function

scholarly article by Ye Hu et al published 17 April 2009 in ChemMedChem

Influence of search parameters and criteria on compound selection, promiscuity, and pan assay interference characteristics

scientific article published on 31 October 2014

Introducing the LASSO Graph for Compound Data Set Representation and Structure–Activity Relationship Analysis ⬇️

scientific article published on May 16, 2012

Introduction of target cliffs as a concept to identify and describe complex molecular selectivity patterns

scientific article

Learning from 'big data': compounds and targets

scientific article published on 20 February 2014

Lessons learned from molecular scaffold analysis

scientific article

MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs ⬇️

scientific article published on April 17, 2012

Many approved drugs have bioactive analogs with different target annotations

scientific article

Many drugs contain unique scaffolds with varying structural relationships to scaffolds of currently available bioactive compounds

scientific article published on 15 February 2014

Mapping of inhibitors and activity data to the human kinome and exploring promiscuity from a ligand and target perspective

scientific article published on 9 December 2016

Matched molecular pair analysis of small molecule microarray data identifies promiscuity cliffs and reveals molecular origins of extreme compound promiscuity

scientific article published on 22 October 2012

Matched molecular pair-based data sets for computer-aided medicinal chemistry

scientific article

Method for Systematic Assessment of Chemical Changes in Molecular Scaffolds with Conserved Topology and Application to the Analysis of Scaffold-Activity Relationships

scientific article published on 23 June 2015

Molecular scaffolds with high propensity to form multi-target activity cliffs

scientific article published on 01 April 2010

Monitoring drug promiscuity over time

scientific article published on 11 September 2014

Polypharmacology Directed Compound Data Mining: Identification of Promiscuous Chemotypes with Different Activity Profiles and Comparison to Approved Drugs ⬇️

scientific article published on November 12, 2010

Promiscuity progression of bioactive compounds over time

scientific article

Quantifying the tendency of therapeutic target proteins to bind promiscuous or selective compounds

scientific article published on 22 May 2015

Rationalizing structure and target relationships between current drugs

scientific article published on 24 July 2012

Recent Advances in Scaffold Hopping

scientific article published on 21 December 2016

Recent progress in understanding activity cliffs and their utility in medicinal chemistry.

scientific article

SAR Matrix Method for Large-Scale Analysis of Compound Structure-Activity Relationships and Exploration of Multitarget Activity Spaces

scientific article published on 01 January 2018

SAR Monitoring of Evolving Compound Data Sets Using Activity Landscapes ⬇️

scientific article published on February 15, 2011

SAR transfer across different targets

scientific article published on 28 June 2013

Scaffold distributions in bioactive molecules, clinical trials compounds, and drugs

scientific article published on 01 February 2010

Structural and Activity Profile Relationships Between Drug Scaffolds

scientific article

Structural and potency relationships between scaffolds of compounds active against human targets

scientific article published on 01 October 2010

Structure-Promiscuity Relationship Puzzles-Extensively Assayed Analogs with Large Differences in Target Annotations

scientific article published on 6 March 2017

Systematic Assessment of Molecular Selectivity at the Level of Targets, Bioactive Compounds, and Structural Analogues

scientific article published on 11 September 2015

Systematic Identification and Classification of Three-Dimensional Activity Cliffs ⬇️

scientific article published on June 25, 2012

Systematic Identification of Matching Molecular Series and Mapping of Screening Hits.

scientific article

Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families

scientific article

Systematic identification of scaffolds representing compounds active against individual targets and single or multiple target families

scientific article published on 05 February 2013

Systematic mining of analog series with related core structures in multi-target activity space

scientific article published on 24 August 2013

Target Family-Directed Exploration of Scaffolds with Different SAR Profiles ⬇️

scientific article published on November 30, 2011

Visualization of Activity Landscapes and Chemogenomics Data

scientific article

What is the likelihood of an active compound to be promiscuous? Systematic assessment of compound promiscuity on the basis of PubChem confirmatory bioassay data

scientific article

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