3rd party publications about products of Molecular Networks GmbH and Altamira LLC
Norovirus drug candidates that inhibit viral capsid attachment to human histo-blood group antigens
... 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
... 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
... 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
... The 3D structures of all molecules were obtained using CORINA software ...
Ligand Binding Ensembles Determine Graded Agonist Efficacies at a G Protein-Coupled Receptor
... ligand conformations were generated by CORINA ...
Systematic N-Methylation of Oxytocin: Impact on Pharmacology and Intramolecular Hydrogen Bonding Network
... The initial 3D coordinates were generated using CORINA ...
Quantitative Assessment of the Impact of Fluorine Substitution on P-Glycoprotein (P-gp) Mediated Efflux, Permeability, Lipophilicity, and Metabolic Stability
... Plot of molecular volumes calculated from Corina-derived ...
Methyl Protodioscin, a Steroidal Saponin, Inhibits Neointima Formation in Vitro and in Vivo
... The compound structure of 1 was generated using the CORINA software ...
UNICON: A Powerful and Easy-to-Use Compound Library Converter
... Early approaches for 3D structure generation are ..., CORINA, and ...
Towards cheminformatics-based estimation of drug therapeutic index: predicting the protective index of anticonvulsants using a new quantitative structure-index relationship approach
... 3D structures ... were generated by using ... Corina ...
Management of crizotinib resistance in lung cancer using traditional plant source: An in silico strategies.
... 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
... This structure was then converted into 3D by means of the CORINA software ...
An improved model for fragment-based lead generation at AstraZeneca
... we used 3D coordinates of molecules as generated by CORINA ...
Exploration of Structural and Functional Variations Owing to Point Mutations in alpha-NAGA
... of the substrate was generated through CORINA 3D ...
ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model
... The 3D structure representation was generated using CORINA ...
Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop
... 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
... molecules were then processed with CORINA program to construct 3D atomic coordinates...
Machine Learning, Quantum Chemistry, and Chemical Space
... Initial Cartesian coordinates were obtained using the program CORINA ...
Atypical profiles and modulations of heme-enzymes catalyzed outcomes by low amounts of diverse additives suggest diffusible radicals' obligatory involvement in such redox reactions
... and converted to 3D format using the online tool CORINA ...
A novel binding mode reveals two distinct classes of NMDA receptor GluN2B-selective antagonists
... and then converted to 3D using Corina ...