External Publications
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3rd party publications about products of Molecular Networks GmbH and Altamira LLC

High-throughput screening of chemicals as functional substitutes using structure-based classification models

Tue, 12/20/2016 - 11:00
... SMILES strings were used as input into the ChemoTyper application to obtain ToxPrint descriptors ...

Computational chemistry at Janssen

Mon, 12/19/2016 - 11:00
... These include ... SYLVIA ...

Identification of novel Trypanosoma cruzi prolyl oligopeptidase inhibitors by structure-based virtual screening

Fri, 10/21/2016 - 11:00
... 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

Fri, 10/21/2016 - 11:00
... 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

Mon, 10/17/2016 - 11:00
... ideal coordinates generated by CORINA ...

Computational methods for prediction of in vitro effects of new chemical structures

Thu, 09/29/2016 - 11:00
... ToxPrint fingerprints were generated using the ChemoTyper software ...

Computer-aided drug design at Boehringer Ingelheim

Tue, 09/20/2016 - 11:00
... 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

Tue, 09/20/2016 - 11:00
... and submitted to CORINA for deducing the 3D structure of compounds ...

DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015

Fri, 09/16/2016 - 11:00
... Briefly, Corina 3.4 was used to generate three-dimensional structures, ...

NLDB: a database for 3D protein–ligand interactions in enzymatic reactions

Tue, 08/16/2016 - 11:00
... 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.)

Mon, 08/08/2016 - 11:00
... 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

Sat, 07/30/2016 - 11:00
... three-dimensional conformation was generated for each structure using Corina version 3.60 ...

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 ...