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Determination of the class and isoform selectivity of small-molecule histone deacetylase inhibitors

Biochemical journal, 2008-01, Vol.409 (2), p.581-589

2008

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Repurposing Hsp90 inhibitors as antimicrobials targeting two-component systems identifies compounds leading to loss of bacterial membrane integrity

Microbiology spectrum, 2024-08, Vol.12 (8), p.e0014624

2024

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ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics

Journal of computer-aided molecular design, 2010-09, Vol.24 (9), p.789-801

2010

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Cheminformatics in the Identification of Drug Classes for the Treatment of Type 2 Diabetes

Methods in molecular biology (Clifton, N.J.), 2020-01, Vol.2076, p.71

Finn, Paul W

2020

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Pharmacodynamic Response and Inhibition of Growth of Human Tumor Xenografts by the Novel Histone Deacetylase Inhibitor PXD101

Molecular cancer therapeutics, 2003-08, Vol.2 (8), p.721

2003

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Combinatorial clustering of residue position subsets predicts inhibitor affinity across the human kinome

PLoS computational biology, 2013-06, Vol.9 (6), p.e1003087-e1003087

2013

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Exploration of piperidinols as potential antitubercular agents

Molecules (Basel, Switzerland), 2014-10, Vol.19 (10), p.16274-16290

2014

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On the ability of machine learning methods to discover novel scaffolds

Journal of molecular modeling, 2023-01, Vol.29 (1), p.22-22, Article 22

2023

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Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2600-2616

2019

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Are the physicochemical properties of antibacterial compounds really different from other drugs?

Journal of cheminformatics, 2016-06, Vol.8 (1), p.30-30, Article 30

2016

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Structure-guided selection of specificity determining positions in the human Kinome

BMC genomics, 2016-08, Vol.17 Suppl 4 (1), p.431-431, Article 431

2016

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The cloud and other new computational methods to improve molecular modelling

Expert opinion on drug discovery, 2014-10, Vol.9 (10), p.1121-1131

2014

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Substrate derived peptidic α-ketoamides as inhibitors of the malarial protease PfSUB1

Bioorganic & medicinal chemistry letters, 2014-09, Vol.24 (18), p.4486-4489

2014

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Novel Sulfonamide Derivatives as Inhibitors of Histone Deacetylase

Helvetica chimica acta, 2005-07, Vol.88 (7), p.1630-1657

2005

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The emerging role of cloud computing in molecular modelling

Journal of molecular graphics & modelling, 2013-07, Vol.44, p.177-187

2013

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Molecular Determinants of Binding to the Plasmodium Subtilisin-like Protease 1

Journal of chemical information and modeling, 2013-03, Vol.53 (3), p.573-583

2013

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Comparison of ultra‐fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology

British journal of pharmacology, 2013-10, Vol.170 (3), p.557-567

2013

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Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology

Journal of molecular graphics & modelling, 2009-04, Vol.27 (7), p.836-845

2009

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Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension

Journal of computer-aided molecular design, 2011-08, Vol.25 (8), p.785-790

2011

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Shape-based similarity searching in chemical databases

Wiley interdisciplinary reviews. Computational molecular science, 2013-05, Vol.3 (3), p.226-241

2013

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N‑Leucinyl Benzenesulfonamides as Structurally Simplified Leucyl-tRNA Synthetase Inhibitors

ACS medicinal chemistry letters, 2018-02, Vol.9 (2), p.84-88

2018

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Molecular similarity including chirality

Journal of molecular graphics & modelling, 2009-11, Vol.28 (4), p.368-370

2009

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Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening

Journal of cheminformatics, 2012-05, Vol.4 (Suppl 1), p.P7-P7, Article P7

2012

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Comparison of ultra‐fast 2 D and 3 D ligand and target descriptors for side effect prediction and network analysis in polypharmacology

British journal of pharmacology, 2013-10, Vol.170 (3), p.557-567

2013

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Combinatorial Clustering of Residue Position Subsets Predicts Inhibitor Affinity across the Human Kinome: e1003087

PLoS computational biology, 2013-06, Vol.9 (6)

2013

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Determination of the class and isoform selectivity of small-molecule histone deacetylase inhibitors

Repurposing Hsp90 inhibitors as antimicrobials targeting two-component systems identifies compounds leading to loss of bacterial membrane integrity

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics

Cheminformatics in the Identification of Drug Classes for the Treatment of Type 2 Diabetes

Pharmacodynamic Response and Inhibition of Growth of Human Tumor Xenografts by the Novel Histone Deacetylase Inhibitor PXD101

Combinatorial clustering of residue position subsets predicts inhibitor affinity across the human kinome

Exploration of piperidinols as potential antitubercular agents

On the ability of machine learning methods to discover novel scaffolds

Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening

Are the physicochemical properties of antibacterial compounds really different from other drugs?

Structure-guided selection of specificity determining positions in the human Kinome

The cloud and other new computational methods to improve molecular modelling

Substrate derived peptidic α-ketoamides as inhibitors of the malarial protease PfSUB1

Novel Sulfonamide Derivatives as Inhibitors of Histone Deacetylase

The emerging role of cloud computing in molecular modelling

Molecular Determinants of Binding to the Plasmodium Subtilisin-like Protease 1

Comparison of ultra‐fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology

Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology

Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension

Shape-based similarity searching in chemical databases

N‑Leucinyl Benzenesulfonamides as Structurally Simplified Leucyl-tRNA Synthetase Inhibitors

Molecular similarity including chirality

Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening

Comparison of ultra‐fast 2 D and 3 D ligand and target descriptors for side effect prediction and network analysis in polypharmacology

Combinatorial Clustering of Residue Position Subsets Predicts Inhibitor Affinity across the Human Kinome: e1003087

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