Discovery of Potential Noncovalent Inhibitors of Dehydroquinate Dehydratase from Methicillin-Resistant Staphylococcus aureus through Computational-Driven Drug Design

Recent Developments in Methicillin-Resistant Staphylococcus aureus (MRSA) Treatment: A Review

(2022) Palanichamy Nandhini et al.   Antibiotics-Basel

Prioritizing small sets of molecules for synthesis through in‐silico tools: A comparison of common ranking methods.

(2022) Marko Breznik et al.   ChemMedChem

MM/PB(GB)SA benchmarks on soluble proteins and membrane proteins

(2022) Shiyu Wang et al.   Frontiers in Pharmacology

Antimicrobial Resistance Threats in the emerging COVID-19 pandemic: Where do we stand?

(2021) Soumya Ghosh et al.   Journal of Infection and Public Health

What is the current value of MM/PBSA and MM/GBSA methods in drug discovery?

(2021) Tiziano Tuccinardi   Expert Opinion on Drug Discovery

The COVID-19 pandemic: a threat to antimicrobial resistance containment

(2021) Raspail C Founou et al.   Future Science OA

COVID-19, superinfections and antimicrobial development: What can we expect?

(2020) Cornelius J Clancy et al.   CLINICAL INFECTIOUS DISEASES

Mycobacterium tuberculosis Shikimate Pathway Enzymes as Targets for the Rational Design of Anti-Tuberculosis Drugs

(2020) José E. S. Nunes et al.   MOLECULES

Antimicrobial resistance, mechanisms and its clinical significance

(2020) Manar Ali Abushaheen et al.   DM DISEASE-A-MONTH

Antibiotic resistance in European wastewater treatment plants mirrors the pattern of clinical antibiotic resistance prevalence

(2019) Katariina M. M. Pärnänen et al.   Science Advances

Global Geographic Trends in Antimicrobial Resistance: The Role of International Travel

(2019) Isabel Frost et al.   JOURNAL OF TRAVEL MEDICINE

Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4

(2019) Léa El Khoury et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery, research, and development of new antibiotics: the WHO priority list of antibiotic-resistant bacteria and tuberculosis

(2018) Evelina Tacconelli et al.   LANCET INFECTIOUS DISEASES

A systematic analysis of atomic protein–ligand interactions in the PDB

(2017) Renato Ferreira de Freitas et al.   MedChemComm

An aroD Ochre Mutation Results in a Staphylococcus aureus Small Colony Variant That Can Undergo Phenotypic Switching via Two Alternative Mechanisms

(2017) Ping Zhang et al.   Frontiers in Microbiology

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

GMXPBSA 2.1: A GROMACS tool to perform MM/PBSA and computational alanine scanning

(2015) C. Paissoni et al.   COMPUTER PHYSICS COMMUNICATIONS

Insights into the mechanism of type I dehydroquinate dehydratases from structures of reaction intermediates.

(2015) Samuel H. Light et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis

(2015) Thomas Sander et al.   Journal of Chemical Information and Modeling

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

Chemical Modification of a Dehydratase Enzyme Involved in Bacterial Virulence by an Ammonium Derivative: Evidence of its Active Site Covalent Adduct

(2015) Concepción González-Bello et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Antimicrobial resistance: a global multifaceted phenomenon

(2015) Francesca Prestinaci et al.   Pathogens and Global Health

Unraveling the kinetic diversity of microbial 3-dehydroquinate dehydratases of shikimate pathway

(2015) Chang Liu et al.   AMB Express

Discovery of Selective Inhibitors of the Clostridium difficile Dehydroquinate Dehydratase

(2014) Kiira Ratia et al.   PLoS One

Identification of Polyketide Inhibitors Targeting 3-Dehydroquinate Dehydratase in the Shikimate Pathway of Enterococcus faecalis

(2014) Vivian Wing Ngar Cheung et al.   PLoS One

Recognizing Pitfalls in Virtual Screening: A Critical Review

(2012) Thomas Scior et al.   Journal of Chemical Information and Modeling

A Comparison of Multiscale Methods for the Analysis of Molecular Dynamics Simulations

(2012) Noah C. Benson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation

(2011) Nathan Schmid et al.   COMPUTER PHYSICS COMMUNICATIONS

Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA

(2011) Samuel Genheden et al.   Journal of Chemical Information and Modeling

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

(2011) Alpeshkumar K. Malde et al.   Journal of Chemical Theory and Computation

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation