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Exploring activity cliffs in medicinal chemistry

Journal of medicinal chemistry, 2012-04, Vol.55 (7), p.2932-2942

2012

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Advances in exploring activity cliffs

Journal of computer-aided molecular design, 2020-09, Vol.34 (9), p.929-942

2020

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Evolving Concept of Activity Cliffs

ACS omega, 2019-09, Vol.4 (11), p.14360-14368

2019

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

Journal of chemical information and modeling, 2012-05, Vol.52 (5), p.1138-1145

2012

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Highly Promiscuous Small Molecules from Biological Screening Assays Include Many Pan-Assay Interference Compounds but Also Candidates for Polypharmacology

Journal of medicinal chemistry, 2016-11, Vol.59 (22), p.10285-10290

2016

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Activity profiles of analog series containing pan assay interference compounds

RSC advances, 2017-01, Vol.7 (57), p.35638-35647

2017

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Similarity searching

Wiley interdisciplinary reviews. Computational molecular science, 2011-03, Vol.1 (2), p.260-282

2011

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Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening

Journal of medicinal chemistry, 2010-08, Vol.53 (15), p.5707-5715

2010

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Second-generation activity cliffs identified on the basis of target set-dependent potency difference criteria

Future medicinal chemistry, 2019-03, Vol.11 (5), p.379-394

2019

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Composition and Topology of Activity Cliff Clusters Formed by Bioactive Compounds

Journal of chemical information and modeling, 2014-02, Vol.54 (2), p.451-461

2014

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Advancing the activity cliff concept

F1000 research, 2013-09, Vol.2, p.199-199

2013

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Systematic Extraction of Analogue Series from Large Compound Collections Using a New Computational Compound–Core Relationship Method

ACS omega, 2019-01, Vol.4 (1), p.1027-1032

2019

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Towards a systematic assessment of assay interference: Identification of extensively tested compounds with high assay promiscuity [version 1; peer review: 3 approved]

F1000 research, 2017, Vol.6, p.1505

2017

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Rationalizing the Formation of Activity Cliffs in Different Compound Data Sets

ACS omega, 2018-07, Vol.3 (7), p.7736-7744

2018

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Computational method for the identification of third generation activity cliffs

MethodsX, 2020-01, Vol.7, p.100793-100793, Article 100793

2020

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Analysis of structure-based virtual screening studies and characterization of identified active compounds

Future medicinal chemistry, 2012-04, Vol.4 (5), p.603-613

2012

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Recent Advances in Scaffold Hopping

Journal of medicinal chemistry, 2017-02, Vol.60 (4), p.1238-1246

2017

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Data-Driven Analysis of Fluorination of Ligands of Aminergic G Protein Coupled Receptors

Biomolecules (Basel, Switzerland), 2021-11, Vol.11 (11), p.1647

2021

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Molecular similarity in medicinal chemistry

Journal of medicinal chemistry, 2014-04, Vol.57 (8), p.3186-3204

2014

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Towards a systematic assessment of assay interference: Identification of extensively tested compounds with high assay promiscuity [version 2; peer review: 3 approved]

F1000 research, 2017, Vol.6, p.1505

2017

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Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors

Journal of Chemical Information and Modeling, 2009-04, Vol.49 (4), p.767-779

2009

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Exploring Activity Cliffs in Medicinal Chemistry: Miniperspective

Journal of medicinal chemistry, 2012-04, Vol.55 (7), p.2932-2942

2012

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

Journal of medicinal chemistry, 2014-01, Vol.57 (1), p.18-28

2014

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Computational Assessment of Chemical Saturation of Analogue Series under Varying Conditions

ACS omega, 2018-11, Vol.3 (11), p.15799-15808

2018

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Computational Exploration of Molecular Scaffolds in Medicinal Chemistry

Journal of medicinal chemistry, 2016-05, Vol.59 (9), p.4062-4076

2016

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Exploring activity cliffs in medicinal chemistry

Advances in exploring activity cliffs

Evolving Concept of Activity Cliffs

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

Highly Promiscuous Small Molecules from Biological Screening Assays Include Many Pan-Assay Interference Compounds but Also Candidates for Polypharmacology

Activity profiles of analog series containing pan assay interference compounds

Similarity searching

Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening

Second-generation activity cliffs identified on the basis of target set-dependent potency difference criteria

Composition and Topology of Activity Cliff Clusters Formed by Bioactive Compounds

Advancing the activity cliff concept

Systematic Extraction of Analogue Series from Large Compound Collections Using a New Computational Compound–Core Relationship Method

Towards a systematic assessment of assay interference: Identification of extensively tested compounds with high assay promiscuity [version 1; peer review: 3 approved]

Rationalizing the Formation of Activity Cliffs in Different Compound Data Sets

Computational method for the identification of third generation activity cliffs

Analysis of structure-based virtual screening studies and characterization of identified active compounds

Recent Advances in Scaffold Hopping

Data-Driven Analysis of Fluorination of Ligands of Aminergic G Protein Coupled Receptors

Molecular similarity in medicinal chemistry

Towards a systematic assessment of assay interference: Identification of extensively tested compounds with high assay promiscuity [version 2; peer review: 3 approved]

Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors

Exploring Activity Cliffs in Medicinal Chemistry: Miniperspective

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

Computational Assessment of Chemical Saturation of Analogue Series under Varying Conditions

Computational Exploration of Molecular Scaffolds in Medicinal Chemistry

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