Non-Bisphosphonate Inhibitors of Isoprenoid Biosynthesis Identified via Computer-Aided Drug Design

Applying Molecular Dynamics Simulations to Identify Rarely Sampled Ligand-bound Conformational States of Undecaprenyl Pyrophosphate Synthase, an Antibacterial Target

(2011) William Sinko et al.   Chemical Biology & Drug Design

Successful Treatment with Posaconazole of a Patient with Chronic Chagas Disease and Systemic Lupus Erythematosus

(2010) María-Jesús Pinazo et al.   AMERICAN JOURNAL OF TROPICAL MEDICINE AND HYGIENE

Structural Insights into Inhibition of Sterol 14α-Demethylase in the Human PathogenTrypanosoma cruzi

(2010) Galina I. Lepesheva et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Prediction and Evaluation of Protein Farnesyltransferase Inhibition by Commercial Drugs

(2010) Amanda J. DeGraw et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computer-Aided Identification ofTrypanosoma bruceiUridine Diphosphate Galactose 4′-Epimerase Inhibitors: Toward the Development of Novel Therapies for African Sleeping Sickness

(2010) Jacob D. Durrant et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chagas disease: pushing through the pipeline

(2010) Julie Clayton   NATURE

Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery

(2010) Wolfgang Jahnke et al.   Nature Chemical Biology

A Multidimensional Strategy to Detect Polypharmacological Targets in the Absence of Structural and Sequence Homology

(2010) Jacob D. Durrant et al.   PLoS Computational Biology

Novel Naphthalene-Based Inhibitors of Trypanosoma brucei RNA Editing Ligase 1

(2010) Jacob D. Durrant et al.   PLoS Neglected Tropical Diseases

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Lipophilic Bisphosphonates as Dual Farnesyl/Geranylgeranyl Diphosphate Synthase Inhibitors: An X-ray and NMR Investigation

(2009) Yonghui Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Binding of nitrogen-containing bisphosphonates (N-BPs) to the Trypanosoma cruzi farnesyl diphosphate synthase homodimer

(2009) Chuan-Hsiang Huang et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Antibiotics for Emerging Pathogens

(2009) M. A. Fischbach et al.   SCIENCE

Computational Study of the Mechanism and the Relative Free Energies of Binding of Anticholesteremic Inhibitors to Squalene-Hopene Cyclase†

(2008) Fabienne Schwab et al.   BIOCHEMISTRY

Design and structure–activity relationships of potent and selective inhibitors of undecaprenyl pyrophosphate synthase (UPPS): Tetramic, tetronic acids and dihydropyridin-2-ones

(2008) Stefan Peukert et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Unearthing the roots of the terpenome

(2008) David W Christianson   CURRENT OPINION IN CHEMICAL BIOLOGY

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design

(2008) Rommie E. Amaro et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei

(2008) R. E. Amaro et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Dynamic energy landscape view of coupled binding and protein conformational change: Induced-fit versus population-shift mechanisms

(2008) K.-i. Okazaki et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structures of a potent phenylalkyl bisphosphonate inhibitor bound to farnesyl and geranylgeranyl diphosphate synthases

(2008) Rong Cao et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS