3rd party publications about products of Molecular Networks GmbH and Altamira LLC
Linking organic anion transporting polypeptide 1B1 and 1B3 (OATP1B1 and OATP1B3) interaction profiles to hepatotoxicity - The hyperbilirubinemia use case
... 3D structures were generated using CORINA ...
High-throughput screening of chemicals as functional substitutes using structure-based classification models
... SMILES strings were used as input into the ChemoTyper application to obtain ToxPrint descriptors ...
Computational chemistry at Janssen
... These include ... SYLVIA ...
Investigation of the binding mode of 1, 3, 4-oxadiazole derivatives as amide-based inhibitors for soluble epoxide hydrolase (sEH) by molecular docking and MM-GBSA
... The interactive version of the CORINA online server ... was used to ...
Integrated discovery of FOXO1 - DNA stabilizers from marine natural products to restore chemosensitivity to anti-EGFR-based therapy for metastatic lung cancer
... using CORINA program ...
Identification of lead molecules with anti-hepatitis B activity in Bacopa monnieri (L.) Wettst. and Cassia fistula L. through in silico method
... were converted into 3D structures by using the tool CORINA ...
Identification of novel Trypanosoma cruzi prolyl oligopeptidase inhibitors by structure-based virtual screening
... 5720 compounds, which were submitted for conformer generation and protonation (pH 7.0) by CORINA ...
Debunking the Idea that Ligand Efficiency Indices Are Superior to pIC50 as QSAR Activities
... we calculate the polar surface area of a single conformer of each molecule produced by CORINA ...
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 ...