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| Title |
Author |
Link |
| Effective use of in-silico tools in lead optimization
| Pranas Japertas, Andrius Sazonovas, Kiril Lanevskij (ACD/Labs) | Download Poster |
| GALAS modeling methodology applications in the prediction of the drug metabolism related properties | Remigijus Didziapetris; Justas Dapkunas; Andrius Sazonovas and Pranas Japertas (ACD/Labs) | Download Poster |
Conference Details
Booth # 1818
Chemists can spend less time on analytical interpretation and more time on synthesis by using ACD/Spectrus Processor, an all-in-one multi-technique
data processing and chemical characterization tool. Educators and researchers can both benefit from using ACD/I-Lab, an online service that provides
instant access to spectral and chemical databases, and predicts properties based on chemical structures.
ACD/Labs Workshop
ACS Fall Workshop: ACD/Labs Software for Analytical Chemistry and Education
Date: Tuesday, August 30, 2011
Time: 8:30–9:30 AM
Location: Colorado Convention Center—Room 503
More Info: Register Here
Poster Session
Effective use of in-silico tools in lead optimization
Poster #: 363
Date: Wednesday, August 31, 2011
Time: 7:00 PM
Location: Colorado Convention Center—Room: Four Seasons BR
Abstract: View Abstract
Despite constant advances in the QSAR field, computational approaches in general still fail to meet the expectations.
In this work we attempt to re-assess the role of various in-silico tools in building an effective lead optimization strategy. From the modeling perspective,
the emphasis is put on the mechanistic interpretations utilizing the most basic physicochemical characteristics of the compounds, e.g., lipophilicity, size,
ionization, etc. The phenomenon of local 'anomalies'—the so-called 'activity cliffs'—is also covered, providing suggestions for the statistical
methods (pairwise QSAR) suitable to resolve such issues. Automated Hansch and Free-Wilson type analysis (Auto-SAR approach) is presented as a viable solution
to include target affinity data in the analysis, potentially suggesting the most promising candidates. Finally the potential of various in-silico techniques
in the evaluation of other lead optimization aspects, such as synthetic feasibility or patentability prospects, is overviewed.
GALAS modeling methodology applications in the prediction of the drug metabolism related properties
Poster #: 336
Date: Wednesday, August 31, 2011
Time: 7:00 PM
Location: Colorado Convention Center—Room: Four Seasons BR
Abstract: View Abstract
This work investigates the possibilities of effective third-party model utilization in predicting drug metabolism related
properties. A major problem is that training sets rarely cover chemical space and experimental protocols of 'in-house' projects. A method is needed that
allows any company to tailor a third-party predictive algorithm to its needs using proprietary data. We present GALAS modeling methodology that provides the
possibility to expand the Applicability Domain of the models with the help of a custom database of experimental values. Use of the method is illustrated with
examples of its application in predicting cytochrome P450 substrate and inhibitor specificity as well as regioselectivity. Relatively small amount (3 to 5) of
similar compounds has to be added to substantially improve predictions for compounds not represented in the original training set. Similarly the models are shown
to be able to utilize experimental data obtained using different protocols compared to the training set data.