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ADME-Space: a new tool for medicinal chemists to explore ADME properties

Scientific reports, 2017-07, Vol.7 (1), p.6359-13, Article 6359

2017

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IAP antagonists: promising candidates for cancer therapy

Drug discovery today, 2010-03, Vol.15 (5), p.210-219

2010

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Enzymatic Synthesis and Structural Modeling of Bio-Based Oligoesters as an Approach for the Fast Screening of Marine Biodegradation and Ecotoxicity

International journal of molecular sciences, 2024-05, Vol.25 (10), p.5433

2024

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Exploring the chemical space around N-(5-nitrothiazol-2-yl)-1,2,3-thiadiazole-4-carboxamide, a hit compound with serine acetyltransferase (SAT) inhibitory properties

Results in Chemistry, 2022-01, Vol.4, p.100443, Article 100443

2022

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Transporter-Mediated Efflux Influences CNS Side Effects: ABCB1, from Antitarget to Target

Molecular informatics, 2010-01, Vol.29 (1-2), p.16-26

2010

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MOViDA: multiomics visible drug activity prediction with a biologically informed neural network model

Bioinformatics (Oxford, England), 2023-07, Vol.39 (7)

2023

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Playing with opening and closing of heterocycles: using the cusmano-ruccia reaction to develop a novel class of oxadiazolothiazinones, active as calcium channel modulators and P-glycoprotein inhibitors

Molecules (Basel, Switzerland), 2014-10, Vol.19 (10), p.16543-16572

2014

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Virtual Screening for Novel Openers of Pancreatic KATP Channels

Journal of medicinal chemistry, 2007-05, Vol.50 (9), p.2117-2126

2007

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Modelling cytochromes P450 binding modes to predict P450 inhibition, metabolic stability and isoform selectivity

Drug discovery today. Technologies, 2013, Vol.10 (1), p.e167-e175

Carosati, Emanuele

2013

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Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications

Journal of computational chemistry, 2021-11, Vol.42 (29), p.2068-2078

2021

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Diltiazem analogues: the last ten years on structure activity relationships

Current medicinal chemistry, 2007-02, Vol.14 (3), p.279-287

2007

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A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields

Journal of medicinal chemistry, 2011-03, Vol.54 (6), p.1740-1751

2011

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Journal of computational chemistry, 2021-11, Vol.42 (29)

2021

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FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set

Journal of chemical information and modeling, 2010-08, Vol.50 (8), p.1442-1450

2010

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Hydrogen Bonding Interactions of Covalently Bonded Fluorine Atoms: From Crystallographic Data to a New Angular Function in the GRID Force Field

Journal of medicinal chemistry, 2004-10, Vol.47 (21), p.5114-5125

2004

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Peptide studies by means of principal properties of amino acids derived from MIF descriptors

Journal of chemometrics, 2004-03, Vol.18 (3-4), p.146-155

2004

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MetaSite: Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist

Journal of medicinal chemistry, 2005-11, Vol.48 (22), p.6970-6979

2005

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Gaucher Disease: A Glance from a Medicinal Chemistry Perspective

ChemMedChem, 2024-05, Vol.19 (10), p.e202300641-n/a

2024

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Pyrazolo[4,3-c][1,2]benzothiazines 5,5-Dioxide: A Promising New Class of Staphylococcus aureus NorA Efflux Pump Inhibitors

Journal of medicinal chemistry, 2012-04, Vol.55 (7), p.3568-3572

2012

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Side-Chain Modified Ergosterol and Stigmasterol Derivatives as Liver X Receptor Agonists

Journal of medicinal chemistry, 2017-08, Vol.60 (15), p.6548-6562

2017

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QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport, and hERG Liability

Molecular pharmaceutics, 2012-08, Vol.9 (8), p.2290-2301

2012

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Large, chemically diverse dataset of logP measurements for benchmarking studies

European journal of pharmaceutical sciences, 2013-01, Vol.48 (1-2), p.21-29

2013

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Discovery of Novel Inhibitors of the NorA Multidrug Transporter of Staphylococcus aureus

Journal of medicinal chemistry, 2011-01, Vol.54 (1), p.354-365

2011

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Understanding Oxadiazolothiazinone Biological Properties: Negative Inotropic Activity versus Cytochrome P450-Mediated Metabolism

Journal of medicinal chemistry, 2016-04, Vol.59 (7), p.3340-3352

2016

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Destabilizers of the thymidylate synthase homodimer accelerate its proteasomal degradation and inhibit cancer growth

eLife, 2022-12, Vol.11

2022

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ADME-Space: a new tool for medicinal chemists to explore ADME properties

IAP antagonists: promising candidates for cancer therapy

Enzymatic Synthesis and Structural Modeling of Bio-Based Oligoesters as an Approach for the Fast Screening of Marine Biodegradation and Ecotoxicity

Exploring the chemical space around N-(5-nitrothiazol-2-yl)-1,2,3-thiadiazole-4-carboxamide, a hit compound with serine acetyltransferase (SAT) inhibitory properties

Transporter-Mediated Efflux Influences CNS Side Effects: ABCB1, from Antitarget to Target

MOViDA: multiomics visible drug activity prediction with a biologically informed neural network model

Playing with opening and closing of heterocycles: using the cusmano-ruccia reaction to develop a novel class of oxadiazolothiazinones, active as calcium channel modulators and P-glycoprotein inhibitors

Virtual Screening for Novel Openers of Pancreatic KATP Channels

Modelling cytochromes P450 binding modes to predict P450 inhibition, metabolic stability and isoform selectivity

Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications

Diltiazem analogues: the last ten years on structure activity relationships

A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields

Cover Image

FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set

Hydrogen Bonding Interactions of Covalently Bonded Fluorine Atoms: From Crystallographic Data to a New Angular Function in the GRID Force Field

Peptide studies by means of principal properties of amino acids derived from MIF descriptors

MetaSite: Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist

Gaucher Disease: A Glance from a Medicinal Chemistry Perspective

Pyrazolo[4,3-c][1,2]benzothiazines 5,5-Dioxide: A Promising New Class of Staphylococcus aureus NorA Efflux Pump Inhibitors

Side-Chain Modified Ergosterol and Stigmasterol Derivatives as Liver X Receptor Agonists

QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport, and hERG Liability

Large, chemically diverse dataset of logP measurements for benchmarking studies

Discovery of Novel Inhibitors of the NorA Multidrug Transporter of Staphylococcus aureus

Understanding Oxadiazolothiazinone Biological Properties: Negative Inotropic Activity versus Cytochrome P450-Mediated Metabolism

Destabilizers of the thymidylate synthase homodimer accelerate its proteasomal degradation and inhibit cancer growth

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