Release of SIEVE v3 as open source package

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Release of SIEVE v3 as open source package

Hans De Winter
Dear all,

Silicos NV, a Belgian-based company providing services in the field of  
computational chemistry and drug design, has released SIEVE version  
3.0.1 as open source code under the terms of the GNU GPL as published  
the Free Software Foundation version 2 of the License.

SIEVE is a program for filtering out molecules with unwanted  
properties. It is based on the Open Babel open source C++ API for  
rapid calculation of molecular properties. The program comes with a  
number of pre-programmed molecular properties that can be used for  
filtering. These properties include, amongst others:

* Physicochemical parameters, such as logP, topological polar surface  
area criteria, number of hydrogen bond acceptors and donors, and  
Lipinski's rule-of-five;
* Graph-based properties, including ring-based parameters and  
rotatable bond criteria;
* Selection criteria by means of smarts patterns;
* Similarity criteria;
* Three-dimensional distances between user-definable fragments.

SIEVE is a command line-driven program that is instructed by means of  
command line options and a user-definable filter file. Please visit  
Silicos' website at www.silicos.com for more details, download  
instructions and documentation.

Kind regards,
Hans De Winter
Silicos NV



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Pharao: PHARmacophore Alignment and Optimization (open source)

Hans De Winter
Silicos NV, a Belgian-based company providing services in the field  
of  computational chemistry and drug design, has released PHARAO  
version 3.0.0 as open source code under the terms of the GNU GPL as  
published the Free Software Foundation version 2 of the License.

PHARAO is a program for the generation and alignment of pharmacophores  
calculated from small drug-like molecules. Pharmacophores are  
automatically generated from molecules, and include aromatic,  
lipophilic, charged, hydrogen bond acceptor and donor centers  
represented as Gaussian volumes. Alignment between pairs of  
pharmacophores is done by optimizing the overlap volumes of the  
corresponding pharmacophore Gaussians. Exclusion volumes can be taken  
into account as well.

PHARAO has been written using Open Babel’s C++ API and is a command  
line-driven program instructed by means of command line options.  
Please visit Silicos' website at www.silicos.com for more details,  
download instructions and documentation.

Kind regards,

Hans De Winter

Silicos NV




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