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OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.4291-4300

2021

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OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1863-1874

2019

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.281-296

2016

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Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Journal of the American Chemical Society, 2015-02, Vol.137 (7), p.2695-2703

2015

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Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the Gram-negative bacterium Yersinia

Bioorganic & medicinal chemistry, 2010-04, Vol.18 (7), p.2686-2703

2010

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Pre-clinical pharmacokinetics and anti-chlamydial activity of salicylidene acylhydrazide inhibitors of bacterial type III secretion

Journal of antibiotics, 2012-08, Vol.65 (8), p.397-404

2012

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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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Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields

Journal of chemical information and modeling, 2013-05, Vol.53 (5), p.1191-1199

2013

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Synthesis of [4-(2-hydroxyphenyl)thiazol-2-yl]methanones as potential bioisosteres of salicylidene acylhydrazides

Molecules (Basel, Switzerland), 2010-08, Vol.15 (9), p.6019-6034

2010

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Synthesis of 2-(2-aminopyrimidine)-2,2-difluoroethanols as potential bioisosters of salicylidene acylhydrazides

Molecules (Basel, Switzerland), 2010-06, Vol.15 (6), p.4423-4438

2010

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Virtual Screening and Optimization Yield Low-Nanomolar Inhibitors of the Tautomerase Activity of Plasmodium falciparum Macrophage Migration Inhibitory Factor

Journal of medicinal chemistry, 2012-11, Vol.55 (22), p.10148-10159

2012

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Design, Synthesis, and Multivariate Quantitative Structure−Activity Relationship of SalicylanilidesPotent Inhibitors of Type III Secretion in Yersinia

Journal of medicinal chemistry, 2007-11, Vol.50 (24), p.6177-6188

2007

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Virtual screening reveals allosteric inhibitors of the Toxoplasma gondii thymidylate synthase-dihydrofolate reductase

Bioorganic & medicinal chemistry letters, 2014-02, Vol.24 (4), p.1232-1235

2014

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Statistical molecular design of balanced compound libraries for QSAR modeling

Current medicinal chemistry, 2010, Vol.17 (19), p.2001

2010

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Design, Synthesis, and Multivariate Quantitative Structure−Activity Relationship of SalicylanilidesPotent Inhibitors of Type III Secretion in Yersinia

Journal of medicinal chemistry, 2007-11, Vol.50 (24), p.6177-6188

2007

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Risk factors for perineal and vaginal tears in primiparous women – the prospective POPRACT-cohort study

BMC pregnancy and childbirth, 2020-12, Vol.20 (1), p.1-749, Article 749

2020

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Evaluation of drug permeability calculation based on luminal disappearance and plasma appearance in the rat single-pass intestinal perfusion model

European journal of pharmaceutics and biopharmaceutics, 2019-09, Vol.142, p.31-37

2019

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The progression of doxorubicin-induced intestinal mucositis in rats

Naunyn-Schmiedeberg's archives of pharmacology, 2023-02, Vol.396 (2), p.247-260

2023

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Changes in adipose tissue distribution and relation to cardiometabolic risk factors after Roux-en-Y gastric bypass in adolescents

Surgery for obesity and related diseases, 2023-10, Vol.19 (10), p.1154-1161

2023

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Changes in adipose tissue distribution and relation to cardiometabolic risk factors after Roux-en-Y in adolescents

Surgery for obesity and related diseases, 2023, Vol.19 (10), p.1154

2023

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Natural killer cell dysfunction and apoptosis induced by chronic myelogenous leukemia cells: role of reactive oxygen species and regulation by histamine

Blood, 2000-09, Vol.96 (5), p.1961-1968

2000

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Alleviating oxidative stress in cancer immunotherapy : a role for histamine?

Medical oncology (Northwood, London, England), 2000-11, Vol.17 (4), p.258-269

2000

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Natural killer cell dysfunction and apoptosis induced by chronic myelogenous leukemia cells: role of reactive oxygen species and regulation by histamine

Blood, 2000-09, Vol.96 (5), p.1961-1968

2000

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OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the Gram-negative bacterium Yersinia

Pre-clinical pharmacokinetics and anti-chlamydial activity of salicylidene acylhydrazide inhibitors of bacterial type III secretion

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

Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields

Synthesis of [4-(2-hydroxyphenyl)thiazol-2-yl]methanones as potential bioisosteres of salicylidene acylhydrazides

Synthesis of 2-(2-aminopyrimidine)-2,2-difluoroethanols as potential bioisosters of salicylidene acylhydrazides

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

Virtual Screening and Optimization Yield Low-Nanomolar Inhibitors of the Tautomerase Activity of Plasmodium falciparum Macrophage Migration Inhibitory Factor

Design, Synthesis, and Multivariate Quantitative Structure−Activity Relationship of SalicylanilidesPotent Inhibitors of Type III Secretion in Yersinia

Virtual screening reveals allosteric inhibitors of the Toxoplasma gondii thymidylate synthase-dihydrofolate reductase

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

Statistical molecular design of balanced compound libraries for QSAR modeling

Design, Synthesis, and Multivariate Quantitative Structure−Activity Relationship of SalicylanilidesPotent Inhibitors of Type III Secretion in Yersinia

Risk factors for perineal and vaginal tears in primiparous women – the prospective POPRACT-cohort study

Evaluation of drug permeability calculation based on luminal disappearance and plasma appearance in the rat single-pass intestinal perfusion model

The progression of doxorubicin-induced intestinal mucositis in rats

Changes in adipose tissue distribution and relation to cardiometabolic risk factors after Roux-en-Y gastric bypass in adolescents

Changes in adipose tissue distribution and relation to cardiometabolic risk factors after Roux-en-Y in adolescents

Natural killer cell dysfunction and apoptosis induced by chronic myelogenous leukemia cells: role of reactive oxygen species and regulation by histamine

Alleviating oxidative stress in cancer immunotherapy : a role for histamine?

Natural killer cell dysfunction and apoptosis induced by chronic myelogenous leukemia cells: role of reactive oxygen species and regulation by histamine

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