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Acetyl-CoA carboxylase inhibition by ND-630 reduces hepatic steatosis, improves insulin sensitivity, and modulates dyslipidemia in rats

Proceedings of the National Academy of Sciences - PNAS, 2016-03, Vol.113 (13), p.E1796-E1805

2016

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Inhibition of acetyl-CoA carboxylase suppresses fatty acid synthesis and tumor growth of non-small-cell lung cancer in preclinical models

Nature medicine, 2016-10, Vol.22 (10), p.1108-1119

2016

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Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide

Journal of computer-aided molecular design, 2012-06, Vol.26 (6), p.787-799

2012

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Solvated Interaction Energy (SIE) for Scoring Protein−Ligand Binding Affinities. 1. Exploring the Parameter Space

Journal of chemical information and modeling, 2007-01, Vol.47 (1), p.122-133

2007

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From computer-aided drug discovery to computer-driven drug discovery

Drug discovery today. Technologies, 2021-12, Vol.39, p.111-117

2021

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Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors

Journal of chemical information and modeling, 2019-09, Vol.59 (9), p.3782-3793

2019

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Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Journal of chemical information and modeling, 2020-09, Vol.60 (9), p.4311-4325

2020

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Crystal Structure of StaL, a Glycopeptide Antibiotic Sulfotransferase from Streptomyces toyocaensis

The Journal of biological chemistry, 2007-04, Vol.282 (17), p.13073-13086

2007

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FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning

Journal of chemical information and modeling, 2023-09, Vol.63 (17), p.5592-5603

2023

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Accelerating drug discovery through tight integration of expert molecular design and predictive scoring

Current opinion in structural biology, 2017-04, Vol.43, p.38-44

2017

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AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d‑Amino Acid Oxidase Inhibitors

Journal of chemical information and modeling, 2022-04, Vol.62 (8), p.1905-1915

2022

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Abstract 2679: Acetyl-CoA carboxylase inhibition by ND646 reduces fatty acid synthesis and inhibits cell proliferation in human non-small cell lung cancer cells

Cancer research (Chicago, Ill.), 2014-10, Vol.74 (19_Supplement), p.2679-2679

2014

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Abstract 1048: Modulation of lipid metabolism through inhibition of acetyl-CoA carboxylase with ND-646 leads to potent inhibition of breast cancer cell growth in vitro and in vivo

Cancer research (Chicago, Ill.), 2016-07, Vol.76 (14_Supplement), p.1048-1048

2016

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Abstract 3781: Combination therapy with a liver selective acetyl-CoA carboxylase inhibitor ND-654 and sorafenib improves efficacy in the treatment of cirrhotic rats with hepatocellular carcinoma

Cancer research (Chicago, Ill.), 2016-07, Vol.76 (14_Supplement), p.3781-3781

2016

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Abstract 4452: Liver selective acetyl-CoA carboxylase inhibition by ND-654 improves survival in cirrhotic rats with hepatocellular carcinoma

Cancer research (Chicago, Ill.), 2015-08, Vol.75 (15_Supplement), p.4452-4452

2015

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Molecular surface generation using a variable-radius solvent probe

Proteins, structure, function, and bioinformatics, 2006-01, Vol.62 (1), p.244-261

2006

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Abstract 1427: Liver selective Acetyl-CoA Carboxylase inhibition by ND-654 decreases hepatocellular carcinoma development in cirrhotic rats

Cancer research (Chicago, Ill.), 2014-10, Vol.74 (19_Supplement), p.1427-1427

2014

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2-Aryl benzimidazoles: Human SCD1-specific stearoyl coenzyme-A desaturase inhibitors

Bioorganic & medicinal chemistry letters, 2010-11, Vol.20 (22), p.6366-6369

2010

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Liver Selective Acetyl-CoA Carboxylase Inhibition Inhibits Hepatocellular Carcinoma in a Cirrhosis Model

Journal of the American College of Surgeons, 2014-09, Vol.219 (3), p.S23-S24

2014

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Coupled atomic charge selectivity for optimal ligand‐charge distributions at protein binding sites

Journal of computational chemistry, 2006-12, Vol.27 (16), p.1899-1907

2006

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Acetyl-CoA carboxylase inhibition by ND-630 reduces hepatic steatosis, improves insulin sensitivity, and modulates dyslipidemia in rats

Inhibition of Acetyl-CoA Carboxylase by Phosphorylation or the Inhibitor ND-654 Suppresses Lipogenesis and Hepatocellular Carcinoma

Inhibition of acetyl-CoA carboxylase suppresses fatty acid synthesis and tumor growth of non-small-cell lung cancer in preclinical models

Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide

Solvated Interaction Energy (SIE) for Scoring Protein−Ligand Binding Affinities. 1. Exploring the Parameter Space

From computer-aided drug discovery to computer-driven drug discovery

Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors

Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Crystal Structure of StaL, a Glycopeptide Antibiotic Sulfotransferase from Streptomyces toyocaensis

FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning

Accelerating drug discovery through tight integration of expert molecular design and predictive scoring

AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d‑Amino Acid Oxidase Inhibitors

Discovery of a Novel Class of d‑Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform

Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform

Abstract 2679: Acetyl-CoA carboxylase inhibition by ND646 reduces fatty acid synthesis and inhibits cell proliferation in human non-small cell lung cancer cells

Abstract 1048: Modulation of lipid metabolism through inhibition of acetyl-CoA carboxylase with ND-646 leads to potent inhibition of breast cancer cell growth in vitro and in vivo

Abstract 3781: Combination therapy with a liver selective acetyl-CoA carboxylase inhibitor ND-654 and sorafenib improves efficacy in the treatment of cirrhotic rats with hepatocellular carcinoma

Abstract 4452: Liver selective acetyl-CoA carboxylase inhibition by ND-654 improves survival in cirrhotic rats with hepatocellular carcinoma

Molecular surface generation using a variable-radius solvent probe

Inhibition of acetyl-CoA carboxylase (ACC) by phosphorylation or by the liver-specific inhibitor, ND-654, suppresses lipogenesis and hepatocellular carcinoma

Abstract 1427: Liver selective Acetyl-CoA Carboxylase inhibition by ND-654 decreases hepatocellular carcinoma development in cirrhotic rats

Discovery of MK-8831, A Novel Spiro-Proline Macrocycle as a Pan-Genotypic HCV-NS3/4a Protease Inhibitor

2-Aryl benzimidazoles: Human SCD1-specific stearoyl coenzyme-A desaturase inhibitors

Liver Selective Acetyl-CoA Carboxylase Inhibition Inhibits Hepatocellular Carcinoma in a Cirrhosis Model

Coupled atomic charge selectivity for optimal ligand‐charge distributions at protein binding sites

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