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Comparison of logP and logD correction models trained with public and proprietary data sets

Journal of computer-aided molecular design, 2022-03, Vol.36 (3), p.253-262

2022

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RAF inhibitors prime wild-type RAF to activate the MAPK pathway and enhance growth

Nature (London), 2010-03, Vol.464 (7287), p.431-435

2010

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Using LC Retention Times in Organic Structure Determination: Drug Metabolite Identification

Drug metabolism letters, 2018, Vol.12 (2), p.93-100

2018

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chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery

Journal of cheminformatics, 2017-06, Vol.9 (1), p.38-38, Article 38

2017

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Why Decreasing Lipophilicity Alone Is Often Not a Reliable Strategy for Extending IV Half-life

ACS medicinal chemistry letters, 2018-06, Vol.9 (6), p.522-527

2018

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Sustainable Practices in Medicinal Chemistry Part 2: Green by Design

Journal of medicinal chemistry, 2017-07, Vol.60 (14), p.5955-5968

2017

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Physicochemical and DMPK In Silico Models: Facilitating Their Use by Medicinal Chemists

Molecular pharmaceutics, 2013-04, Vol.10 (4), p.1153-1161

2013

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Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window

Journal of medicinal chemistry, 2016-06, Vol.59 (11), p.5520-5541

2016

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The evaluation of 25 chiral stationary phases and the utilization of sub-2.0μm coated polysaccharide chiral stationary phases via supercritical fluid chromatography

Journal of Chromatography A, 2013-08, Vol.1305, p.310-319

2013

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Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors

Journal of medicinal chemistry, 2015-06, Vol.58 (12), p.5121-5136

2015

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Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pKa Polar Moiety

ACS medicinal chemistry letters, 2015-10, Vol.6 (12), p.1241-1246

2015

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A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery

Journal of computer-aided molecular design, 2015-04, Vol.29 (4), p.327-338

2015

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Design of Selective PAK1 Inhibitor G‑5555: Improving Properties by Employing an Unorthodox Low‑pK a Polar Moiety

ACS medicinal chemistry letters, 2015-12, Vol.6 (12), p.1241-1246

2015

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Sustainable Practices in Medicinal Chemistry Part 2: Green by Design: Miniperspective

Journal of medicinal chemistry, 2017-07, Vol.60 (14), p.5955-5968

2017

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Identification of C‑2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2

Journal of medicinal chemistry, 2013-06, Vol.56 (11), p.4764-4785

2013

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Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors

Bioorganic & medicinal chemistry letters, 2016-08, Vol.26 (15), p.3518-3524

2016

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Potent and Selective Aminopyrimidine-Based B-Raf Inhibitors with Favorable Physicochemical and Pharmacokinetic Properties

Journal of medicinal chemistry, 2012-03, Vol.55 (6), p.2869-2881

2012

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An integrated suite of modeling tools that empower scientists in structure- and property-based drug design

Journal of computer-aided molecular design, 2015-06, Vol.29 (6), p.511-523

2015

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DEGAS: Sharing and Tracking Target Compound Ideas with External Collaborators

Journal of chemical information and modeling, 2012-02, Vol.52 (2), p.278-284

2012

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Leveraging the Pre-DFG Residue Thr-406 To Obtain High Kinase Selectivity in an Aminopyrazole-Type PAK1 Inhibitor Series

ACS medicinal chemistry letters, 2015-06, Vol.6 (6), p.711-715

2015

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Formation of a Quinoneimine Intermediate of 4-Fluoro-N-methylaniline by FMO1: Carbon Oxidation Plus Defluorination

Chemical research in toxicology, 2010-05, Vol.23 (5), p.861-863

2010

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Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-p K a Polar Moiety

ACS medicinal chemistry letters, 2015-12, Vol.6 (12), p.1241-1246

2015

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A Class of 2,4-Bisanilinopyrimidine Aurora A Inhibitors with Unusually High Selectivity against Aurora B

Journal of medicinal chemistry, 2009-05, Vol.52 (10), p.3300-3307

2009

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Comparison of logP and logD correction models trained with public and proprietary data sets

RAF inhibitors prime wild-type RAF to activate the MAPK pathway and enhance growth

Using LC Retention Times in Organic Structure Determination: Drug Metabolite Identification

chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery

Why Decreasing Lipophilicity Alone Is Often Not a Reliable Strategy for Extending IV Half-life

Sustainable Practices in Medicinal Chemistry Part 2: Green by Design

Physicochemical and DMPK In Silico Models: Facilitating Their Use by Medicinal Chemists

Discovery of GuaB inhibitors with efficacy against Acinetobacter baumannii infection

Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window

The evaluation of 25 chiral stationary phases and the utilization of sub-2.0μm coated polysaccharide chiral stationary phases via supercritical fluid chromatography

Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors

Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pKa Polar Moiety

A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery

Design of Selective PAK1 Inhibitor G‑5555: Improving Properties by Employing an Unorthodox Low‑pK a Polar Moiety

Sustainable Practices in Medicinal Chemistry Part 2: Green by Design: Miniperspective

Identification of C‑2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2

Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors

Potent and Selective Aminopyrimidine-Based B-Raf Inhibitors with Favorable Physicochemical and Pharmacokinetic Properties

An integrated suite of modeling tools that empower scientists in structure- and property-based drug design

DEGAS: Sharing and Tracking Target Compound Ideas with External Collaborators

Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors

Leveraging the Pre-DFG Residue Thr-406 To Obtain High Kinase Selectivity in an Aminopyrazole-Type PAK1 Inhibitor Series

Formation of a Quinoneimine Intermediate of 4-Fluoro-N-methylaniline by FMO1: Carbon Oxidation Plus Defluorination

Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-p K a Polar Moiety

A Class of 2,4-Bisanilinopyrimidine Aurora A Inhibitors with Unusually High Selectivity against Aurora B

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