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In-house Data (in-house + data)

Distribution by Scientific Domains
Chemistry100%

Selected Abstracts

Training ACD/LogP with Experimental Data

MOLECULAR INFORMATICS, Issue 7 2004
Matthew
Abstract The commercial physical property calculation software, ACD/Labs Physico-Chemical Laboratory, has the capability to accept experimental data for logP and pKa values which it can use to "train" its model to better predict un-represented structural classes. An attempt was made to produce a training set, called a "user database" by the software, based on Merck in-house data, which could be used to train the ACD/LogP model in order to achieve better predictivity on molecules of interest to Merck researchers. A user database consisting of a randomly selected 10% subset of the available Shake-Flask measured logP data was constructed and used to predict itself as well as the remaining 90% data set. The training produced a modest increase in accuracy of the model, with the R2 value of the prediction improving in the test set from 0.316 to 0.527. Narrowing the selection to a project-based, targeted subset of the in-house data in hopes of decreasing the diversity of the set, enhanced the coverage of the model but only produced an improvement in the R2 value from 0.350 to 0.537. Finally, training on a single, small representative of a structural class produced a sizable reduction in the bias of the prediction in a congeneric series of compounds, essentially confirming the original claim of the software developers. These improvements came with an increase in time and machine load to perform the calculation relative to the size of the training set. [source]

Interaction of an echinomycin,DNA complex with manganese ions

ACTA CRYSTALLOGRAPHICA SECTION F (ELECTRONIC), Issue 7 2009
Roland Pfoh
The crystal structure of an echinomycin,d(ACGTACGT) duplex interacting with manganese(II) was solved by Mn-SAD using in-house data and refined to 1.1,Å resolution against synchrotron data. This complex crystallizes in a different space group compared with related complexes and shows a different mode of base pairing next to the bis-intercalation site, suggesting that the energy difference between Hoogsteen and Watson,Crick pairing is rather small. The binding of manganese to N7 of guanine is only possible because of DNA unwinding induced by the echinomycin, which might help to explain the mode of action of the drug. [source]

In,Silico ADMET Traffic Lights as a Tool for the Prioritization of HTS Hits

CHEMMEDCHEM, Issue 11 2006
Mario Lobell Dr.
Abstract The need for in,silico characterization of HTS hit structures as part of a data-driven hit-selection process is demonstrated. A solution is described in the form of an in,silico ADMET traffic light and PhysChem scoring system. This has been extensively validated with in-house data at Bayer, published data, and a collection of launched small-molecule oral drugs. [source]