David R. Langley
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View article: Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands
Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands Open
Accurate prediction of the affinity of ligand binding to nucleic acids represents a significant challenge for current computational approaches. This limitation has hindered the use of computational methods to develop small molecule drugs t…
View article: Supplementary Data 2 from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models
Supplementary Data 2 from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models Open
Supplementary Tables S1-S4 and Figures S1-S16
View article: Supplementary Data 1 from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models
Supplementary Data 1 from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models Open
Extended Methods
View article: Data from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models
Data from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models Open
Purpose:Estrogen receptor (ER) alpha signaling is a known driver of ER-positive (ER+)/human epidermal growth factor receptor 2 negative (HER2−) breast cancer. Combining endocrine therapy (ET) such as fulvestrant with …
View article: Data from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models
Data from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models Open
Purpose:Estrogen receptor (ER) alpha signaling is a known driver of ER-positive (ER+)/human epidermal growth factor receptor 2 negative (HER2−) breast cancer. Combining endocrine therapy (ET) such as fulvestrant with …
View article: Supplementary Data 1 from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models
Supplementary Data 1 from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models Open
Extended Methods
View article: Supplementary Data 2 from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models
Supplementary Data 2 from Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER<sup>+</sup> Breast Cancer Models Open
Supplementary Tables S1-S4 and Figures S1-S16
View article: Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands
Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands Open
Accurate prediction of the affinity of ligand binding to nucleic acids represents a significant challenge for current computational approaches. This limitation has hindered the use of computational methods to develop small molecule drugs t…
View article: Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER+ Breast Cancer Models
Oral Estrogen Receptor PROTAC Vepdegestrant (ARV-471) Is Highly Efficacious as Monotherapy and in Combination with CDK4/6 or PI3K/mTOR Pathway Inhibitors in Preclinical ER+ Breast Cancer Models Open
Purpose: Estrogen receptor (ER) alpha signaling is a known driver of ER-positive (ER+)/human epidermal growth factor receptor 2 negative (HER2−) breast cancer. Combining endocrine therapy (ET) such as fulvestrant with CDK4/6, mTOR, or PI3K…
View article: Mutagenic Activation of Glutathione Peroxidase-4: Approaches toward Rational Design of Allosteric Drugs
Mutagenic Activation of Glutathione Peroxidase-4: Approaches toward Rational Design of Allosteric Drugs Open
Glutathione peroxidase 4 (GPX4) reduces lipid hydroperoxides in lipid membranes, effectively inhibiting iron-dependent cell death or ferroptosis. The upregulation of the enzyme by the mutations at residues D21 and D23 has been suggested to…
View article: A highly accurate metadynamics-based Dissociation Free Energy method to calculate protein–protein and protein–ligand binding potencies
A highly accurate metadynamics-based Dissociation Free Energy method to calculate protein–protein and protein–ligand binding potencies Open
View article: PROTAC targeted protein degraders: the past is prologue
PROTAC targeted protein degraders: the past is prologue Open
View article: DNA-Model-Based Design and Execution of Some Fused Benzodiazepine Hybrid Payloads for Antibody–Drug Conjugate Modality
DNA-Model-Based Design and Execution of Some Fused Benzodiazepine Hybrid Payloads for Antibody–Drug Conjugate Modality Open
A new series with the tetrahydroisoquinoline-fused benzodiazepine (TBD) ring system combined with the surrogates of (1-methyl-1H-pyrrol-3-yl)benzene ("MPB") payloads were designed and executed for conjugation with a monoclonal antib…
View article: Structure-based amelioration of PXR transactivation in a novel series of macrocyclic allosteric inhibitors of HIV-1 integrase
Structure-based amelioration of PXR transactivation in a novel series of macrocyclic allosteric inhibitors of HIV-1 integrase Open
View article: Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors
Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors Open
The standard of care for HIV-1 infection, highly active antiretroviral therapy (HAART), combines two or more drugs from at least two classes. Even with the success of HAART, new drugs with novel mechanisms are needed to combat viral resist…
View article: Heterocycle amide isosteres: An approach to overcoming resistance for HIV-1 integrase strand transfer inhibitors
Heterocycle amide isosteres: An approach to overcoming resistance for HIV-1 integrase strand transfer inhibitors Open
View article: GSK3732394: a Multi-specific Inhibitor of HIV Entry
GSK3732394: a Multi-specific Inhibitor of HIV Entry Open
There continue to be significant unmet medical needs for patients with HIV-1 infection. One way to improve adherence and decrease the likelihood of drug-drug interactions in HIV-1-infected patients is through the development of long-acting…
View article: Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry
Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry Open
View article: Discovery of the Human Immunodeficiency Virus Type 1 (HIV-1) Attachment Inhibitor Temsavir and Its Phosphonooxymethyl Prodrug Fostemsavir
Discovery of the Human Immunodeficiency Virus Type 1 (HIV-1) Attachment Inhibitor Temsavir and Its Phosphonooxymethyl Prodrug Fostemsavir Open
The optimization of the 4-methoxy-6-azaindole series of HIV-1 attachment inhibitors (AIs) that originated with 1 to deliver temsavir (3, BMS-626529) is described. The most beneficial increases in potency and pharmacokinetic (PK) properties…
View article: CCDC 1861501: Experimental Crystal Structure Determination
CCDC 1861501: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1861500: Experimental Crystal Structure Determination
CCDC 1861500: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1817738: Experimental Crystal Structure Determination
CCDC 1817738: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Inhibitors of HIV-1 Attachment: The Discovery and Development of Temsavir and its Prodrug Fostemsavir
Inhibitors of HIV-1 Attachment: The Discovery and Development of Temsavir and its Prodrug Fostemsavir Open
Human immunodeficiency virus-1 (HIV-1) infection currently requires lifelong therapy with drugs that are used in combination to control viremia. The indole-3-glyoxamide 6 was discovered as an inhibitor of HIV-1 infectivity using a phenotyp…
View article: Crystal structures of trimeric HIV envelope with entry inhibitors BMS-378806 and BMS-626529
Crystal structures of trimeric HIV envelope with entry inhibitors BMS-378806 and BMS-626529 Open
View article: P-D3 Crystal structures of small-molecules HIV-1 entry ihibitor, BMS-378806 and BMS-626529, bound to BG505 SOSIP.664 HIV-1 Env trimer reveal an allosteric competitive etry inhibition mechanism
P-D3 Crystal structures of small-molecules HIV-1 entry ihibitor, BMS-378806 and BMS-626529, bound to BG505 SOSIP.664 HIV-1 Env trimer reveal an allosteric competitive etry inhibition mechanism Open
View article: Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors
Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors Open
GSK-3 is a serine/threonine kinase that has numerous substrates. Many of these proteins are involved in the regulation of diverse cellular functions, including metabolism, differentiation, proliferation, and apoptosis. Inhibition of GSK-3 …
View article: Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core
Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core Open
View article: CCDC 988317: Experimental Crystal Structure Determination
CCDC 988317: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …