Successful application of virtual screening and molecular dynamics simulations against antimalarial molecular targets

1001 Ways to run AutoDock Vina for virtual screening

(2016) Mohammad Mahdi Jaghoori et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structure-based drug design studies of the interactions ofent-kaurane diterpenes derived from Wedelia paludosa with the Plasmodium falciparumsarco/endoplasmic reticulum Ca2+-ATPase PfATP6

(2015) Daniel Silqueira Martins Guimarães et al.   MEMORIAS DO INSTITUTO OSWALDO CRUZ

Virtual screening: An in silico tool for interlacing the chemical universe with the proteome

(2015) Yvonne Westermaier et al.   METHODS

Hit and lead criteria in drug discovery for infectious diseases of the developing world

(2015) Kei Katsuno et al.   NATURE REVIEWS DRUG DISCOVERY

Synthesis of Gallinamide A Analogues as Potent Falcipain Inhibitors and Antimalarials

(2014) Trent Conroy et al.   JOURNAL OF MEDICINAL CHEMISTRY

Docking Challenge: Protein Sampling and Molecular Docking Performance

(2013) Khaled M. Elokely et al.   Journal of Chemical Information and Modeling

Pumped up: reflections on PfATP6 as the target for artemisinins

(2013) Sanjeev Krishna et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Synthesis, antimalarial activity and cytotoxic potential of new monocarbonyl analogues of curcumin

(2012) Sunny Manohar et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Docking between natural peroxides and heme group by parametric method 6

(2012) Franco Henrique Andrade Leite et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

(2012) Michael M. Mysinger et al.   JOURNAL OF MEDICINAL CHEMISTRY

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

FRED Pose Prediction and Virtual Screening Accuracy

(2011) Mark McGann   Journal of Chemical Information and Modeling

SwissDock, a protein-small molecule docking web service based on EADock DSS

(2011) A. Grosdidier et al.   NUCLEIC ACIDS RESEARCH

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Identification of Attractive Drug Targets in Neglected-Disease Pathogens Using an In Silico Approach

(2010) Gregory J. Crowther et al.   PLoS Neglected Tropical Diseases

Role of Plasmodium falciparum Digestive Vacuole Plasmepsins in the Specificity and Antimalarial Mode of Action of Cysteine and Aspartic Protease Inhibitors

(2009) P. A. Moura et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

The Homeostasis of Plasmodium falciparum-Infected Red Blood Cells

(2009) Jakob M. A. Mauritz et al.   PLoS Computational Biology

Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems

(2008) Esther Kellenberger et al.   Journal of Chemical Information and Modeling

Genomic-scale prioritization of drug targets: the TDR Targets database

(2008) Fernán Agüero et al.   NATURE REVIEWS DRUG DISCOVERY