A Molecular Docking and Dynamics Approach to Screen Potent Inhibitors Against Fosfomycin Resistant Enzyme in Clinical Klebsiella pneumoniae

Unraveling the inhibition mechanism of cyanidin-3-sophoroside on polyphenol oxidase and its effect on enzymatic browning of apples

(2017) Hridya Hemachandran et al.   FOOD CHEMISTRY

Antimicrobial Resistance

(2016) Hilary D. Marston et al.   JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION

Gliptins in managing diabetes - Reviewing computational strategy

(2016) P. Sneha et al.   LIFE SCIENCES

Mechanism of artemisinin resistance for malaria PfATP6 L263 mutations and discovering potential antimalarials: An integrated computational approach

(2016) Nagasundaram N. et al.   Scientific Reports

Virtual screening of the inhibitors targeting at the viral protein 40 of Ebola virus

(2016) V. Karthick et al.   Infectious Diseases of Poverty

Pharmacoinformatics approach for investigation of alternative potential hepatitis C virus nonstructural protein 5B inhibitors

(2015) Muhammad Usman Mirza et al.   Drug Design Development and Therapy

Antibiotic resistance and extended spectrum beta-lactamases: Types, epidemiology and treatment

(2015) Sibhghatulla Shaikh et al.   SAUDI JOURNAL OF BIOLOGICAL SCIENCES

Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates

(2014) Bradley Croy Doak et al.   CHEMISTRY & BIOLOGY

Using thermodynamic integration MD simulation to compute relative protein–ligand binding free energy of a GSK3β kinase inhibitor and its analogs

(2014) Hsing-Chou Lee et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

ProTox: a web server for the in silico prediction of rodent oral toxicity

(2014) Malgorzata N. Drwal et al.   NUCLEIC ACIDS RESEARCH

SWISS-MODEL: modelling protein tertiary and quaternary structure using evolutionary information

(2014) Marco Biasini et al.   NUCLEIC ACIDS RESEARCH

Drug Discovery and Regulatory Considerations for Improving In Silico and In Vitro Predictions that Use Caco-2 as a Surrogate for Human Intestinal Permeability Measurements

(2013) Caroline A. Larregieu et al.   AAPS Journal

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

(2012) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Fosfomycin: evaluation of the published evidence on the emergence of antimicrobial resistance in Gram-negative pathogens

(2011) D. E. Karageorgopoulos et al.   JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY

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

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

Principles of early drug discovery

(2010) JP Hughes et al.   BRITISH JOURNAL OF PHARMACOLOGY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

Automated Docking Screens: A Feasibility Study

(2009) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

MetaPocket: A Meta Approach to Improve Protein Ligand Binding Site Prediction

(2009) Bingding Huang   OMICS-A JOURNAL OF INTEGRATIVE BIOLOGY

What has virtual screening ever done for drug discovery?

(2008) David E Clark   Expert Opinion on Drug Discovery

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

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