3rd party publications about products of Molecular Networks GmbH and Altamira LLC
Structural Bioinformatics Tools for Drug Desgin
... structures generated by structure generators such as CORINA ...
Curated human hyperbilirubinemia data and the respective OATP1B1 and 1B3 inhibition predictions
... 3D structures were generated using CORINA ...
Classification of nervous system withdrawn and approved drugs with ToxPrint features via machine learning strategies
... 760 features computed by CORINA Symphony program were presented ...
Cysteine-Based 3-Substituted 1,5-Benzoxathiepin Derivatives: Two New Classes of Anti-proliferative Agents
... Three-dimensional structures of the compounds were initially built using the on-line version of Corina ...
The Performance of Several Docking Programs at Reproducing Protein-Macrolide-Like Crystal Structures
... 3D structures were generated with Corina ...
MraY-antibiotic complex reveals details of tunicamycin mode of action
... was created from 2D SMILES strings by using CORINA ...
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, ...