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Norovirus drug candidates that inhibit viral capsid attachment to human histo-blood group antigens

Wed, 07/13/2016 - 11:00
... The compounds were also assessed using the programme SYLVIA ... to estimate the synthetic accessibility ...

In vitro and in silico analysis of the vascular effects of asymmetrical N,N-bis(alkanol)amine aryl esters, novel multidrug resistance-reverting agents

Tue, 06/28/2016 - 11:00
... while the other three ligands were constructed using Interactive 3D Structure Generation with CORINA ...

Molecular descriptor data explain market prices of a large commercial chemical compound library

Thu, 06/23/2016 - 11:00
... The synthetic accessibility scores ... were calculated using SYLVIA version 1.4 ...

Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase - a potential target to reduce Fusarium head blight disease

Tue, 06/21/2016 - 11:00
... The 3D structures of all molecules were obtained using CORINA software ...

Ligand Binding Ensembles Determine Graded Agonist Efficacies at a G Protein-Coupled Receptor

Mon, 06/13/2016 - 11:00
... ligand conformations were generated by CORINA ...

Systematic N-Methylation of Oxytocin: Impact on Pharmacology and Intramolecular Hydrogen Bonding Network

Tue, 05/31/2016 - 11:00
... The initial 3D coordinates were generated using CORINA ...

Methyl Protodioscin, a Steroidal Saponin, Inhibits Neointima Formation in Vitro and in Vivo

Thu, 05/26/2016 - 11:00
... The compound structure of 1 was generated using the CORINA software ...

UNICON: A Powerful and Easy-to-Use Compound Library Converter

Thu, 05/26/2016 - 11:00
... Early approaches for 3D structure generation are ..., CORINA, and ...

Management of crizotinib resistance in lung cancer using traditional plant source: An in silico strategies.

Sat, 05/14/2016 - 11:00
... the lead compounds were collected from PubChem and submitted to CORINA for developing ...

Biological Membranes in Extreme Conditions: Simulations of Anionic Archaeal Tetraether Lipid Membranes

Wed, 05/11/2016 - 11:00
... This structure was then converted into 3D by means of the CORINA software ...

An improved model for fragment-based lead generation at AstraZeneca

Wed, 05/11/2016 - 11:00
... we used 3D coordinates of molecules as generated by CORINA ...

Exploration of Structural and Functional Variations Owing to Point Mutations in alpha-NAGA

Mon, 05/02/2016 - 11:00
... of the substrate was generated through CORINA 3D ...

ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model

Wed, 04/27/2016 - 11:00
... The 3D structure representation was generated using CORINA ...

Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop

Tue, 04/05/2016 - 11:00
... ideal coordinates are obtained from the software tools Corina ...

Discovery of low micromolar dual inhibitors for wild type and L1196M mutant of anaplastic lymphoma kinase through the structure-based virtual screening

Fri, 03/25/2016 - 11:00
... molecules were then processed with CORINA program to construct 3D atomic coordinates...

Machine Learning, Quantum Chemistry, and Chemical Space

Fri, 03/18/2016 - 11:00
... Initial Cartesian coordinates were obtained using the program CORINA ...