 |
 |
|
|
| Molecular properties, whether observable or not, play a key
role in the process of the discovery and design of new chemical entities. In addition, the
experimental measurement of properties is often time-consuming and cost-intensive or even not
possible for virtually generated chemical compounds before they are synthesized in the lab.
Therefore, the in silico prediction and estimation of molecular properties has become
an important method to eliminate compounds with inappropriate or undesirable features at an
early stage in the discovery process. |
 |
Prediction of isoform specificity of P450 substrates |
|
| isoCYP
provides a powerful and fast method to predict the predominant human cytochrome P450 isoform by
which a given chemical compound is metabolized in phase I. The underlying model includes the
isoform specificities for cytochrome P450 3A4, 2D6 and 2C9 substrates and has been specifically
designed for typically drug-like molecules.
|
| |
 |
isoCYP is available as . Pipeline Pilot is distributed by SciTegic, Inc., San Diego, CA, USA.
For more information please visit . |
|
|
Synthetic accessibility |
|
| SYLVIA
provides a powerful method to rapidly evaluate the synthetic accessibility of chemical compounds
and to prioritize thousands of structures according to their synthetic complexity, e.g., those
generated by de novo design experiments or stored in large virtual compound libraries. Thus,
SYLVIA links the areas of computer-aided
molecular design, chemoinformatics and synthetic chemistry.
|
| |
|
SYLVIA
is available as .
Pipeline Pilot is distributed by SciTegic, Inc., San Diego, CA, USA.
For more information please visit . |
|
| |
|
|
|
|
