User guide for the discovery of potential drugs via protein structure prediction and ligand docking simulation

Blocking the catalytic mechanism of MurC ligase enzyme from Acinetobacter baumannii: An in Silico guided study towards the discovery of natural antibiotics

(2019) Sajjad Ahmad et al.   JOURNAL OF MOLECULAR LIQUIDS

The PSIPRED Protein Analysis Workbench: 20 years on

(2019) Daniel W A Buchan et al.   NUCLEIC ACIDS RESEARCH

ProTox-II: a webserver for the prediction of toxicity of chemicals

(2018) Priyanka Banerjee et al.   NUCLEIC ACIDS RESEARCH

CASTp 3.0: computed atlas of surface topography of proteins

(2018) Wei Tian et al.   NUCLEIC ACIDS RESEARCH

PubChem 2019 update: improved access to chemical data

(2018) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Strategies for combating bacterial biofilms: A focus on anti-biofilm agents and their mechanisms of action

(2017) Ranita Roy et al.   Virulence

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

(2017) Antoine Daina et al.   Scientific Reports

Modeling protein quaternary structure of homo- and hetero-oligomers beyond binary interactions by homology

(2017) Martino Bertoni et al.   Scientific Reports

The Phyre2 web portal for protein modeling, prediction and analysis

(2015) Lawrence A Kelley et al.   Nature Protocols

I-TASSER server: new development for protein structure and function predictions

(2015) Jianyi Yang et al.   NUCLEIC ACIDS RESEARCH

ChEMBL web services: streamlining access to drug discovery data and utilities

(2015) Mark Davies et al.   NUCLEIC ACIDS RESEARCH

A Web Resource for Standardized Benchmark Datasets, Metrics, and Rosetta Protocols for Macromolecular Modeling and Design

(2015) Shane Ó Conchúir et al.   PLoS One

The Relation Between Real Costs Of Drugs Temporarily Reimbursed In Mode Of Coverage With Evidence Development And Budget Impact Analysis Submitted As A Mandatory Requirement Of The Application

(2015) J Zizalova et al.   VALUE IN HEALTH

Protein threading using context-specific alignment potential

(2013) J. Ma et al.   BIOINFORMATICS

Virtual Screening Strategies in Drug Discovery: A Critical Review

(2013) A. Lavecchia et al.   CURRENT MEDICINAL CHEMISTRY

ModBase, a database of annotated comparative protein structure models and associated resources

(2013) Ursula Pieper et al.   NUCLEIC ACIDS RESEARCH

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

Identification of cavities on protein surface using multiple computational approaches for drug binding site prediction

(2011) Z. Zhang et al.   BIOINFORMATICS

MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories

(2011) Peter Schmidtke et al.   BIOINFORMATICS

Structure-based drug design to augment hit discovery

(2011) Subha Kalyaanamoorthy et al.   DRUG DISCOVERY TODAY

Structure-based computational analysis of protein binding sites for function and druggability prediction

(2011) Britta Nisius et al.   JOURNAL OF BIOTECHNOLOGY

Predicting Cyclooxygenase Inhibition by Three-Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

(2010) Daniela Schuster et al.   Molecular Informatics

3DLigandSite: predicting ligand-binding sites using similar structures

(2010) Mark N. Wass et al.   NUCLEIC ACIDS RESEARCH

Recent advances in computer-aided drug design

(2009) C. M. Song et al.   BRIEFINGS IN BIOINFORMATICS

Optimal assignment methods for ligand-based virtual screening

(2009) Andreas Jahn et al.   Journal of Cheminformatics

Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery

(2008) Santiago Vilar et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY