3rd party publications about products of Molecular Networks GmbH and Altamira LLC
NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges
... ideal coordinates generated by CORINA ...
Computational methods for prediction of in vitro effects of new chemical structures
... ToxPrint fingerprints were generated using the ChemoTyper software ...
Computer-aided drug design at Boehringer Ingelheim
... and optionally, a 2D-3D conversion step using CORINA ...
Exploration of plant bioactive from Cassia Fistula leaves for the treatment of ovarian cancer: an integrative approach
... and submitted to CORINA for deducing the 3D structure of compounds ...
DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015
... Briefly, Corina 3.4 was used to generate three-dimensional structures, ...
NLDB: a database for 3D protein–ligand interactions in enzymatic reactions
... the ideal coordinates of compounds, computed with the CORINA program, ...
Validation of Anti-Tuberculosis Activity and Identification of Leads in Alstonia scholaris L.(R. Br.)
... The 3D structures in .pdb format of all phytochemicals were generated using the tool CORINA ...
Ligand-based virtual screen for the discovery of novel M5 inhibitor chemotypes
... three-dimensional conformation was generated for each structure using Corina version 3.60 ...
In silico approach to explore the disruption in the molecular mechanism of human hyaluronidase 1 by mutant E268K that directs Natowicz syndrome
... structure of the substrate was generated using CORINA 3D ...
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 ...