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<h2 align="center">What is LigBuilder?</h2>
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<p> LigBuilder is a multiple-purposed program
developed for structure-based drug design approaches. Based on
the three-dimensional structure of the target protein, it can
automatically build ligand molecules within the binding pocket
and subsequently screen them. Main features of LigBuilder
include:</p>
<p> (1) The program analyzes the binding pocket
of the target protein and derives the key interaction sites. A
pharmacophore model is suggested and it could be applied to 3D
database search for finding novel ligand molecules.</p>
<p> (2) Molecules are constructed by using
fragments as building blocks. Various kinds of structural
manipulation are provided, such as growing, linking, and
mutation. On-the-fly minimization of conformation is performed
during the building-up procedure. While the target protein is
kept rigid, flexibility of the ligand molecules is considered.</p>
<p> (3) User can choose either growing strategy
or linking strategy to develop ligand molecules.</p>
<p> (4) Molecules are evolved by Genetic
Algorithm. The fitness score of a molecule is evaluated by
considering its chemical viability as well as binding affinity.</p>
<p> (5) Chemical rules are adopted for
evaluating "drug-likeness" of the resultant molecules.
Chemical stability, synthesis feasibility, and toxicity can also
be taken into account by defining "forbidden structure"
libraries. </p>
<p> (6) All the input and output molecules are
presented in popular format, i.e. protein in PDB format and
ligand in Sybyl Mol2 format. The program is very easy to use.</p>
<p> For more detailed description of
LigBuilder, please refer to: <a href="ligbuilder.pdf">Wang, R.;
Gao, Y.; Lai, L. "LigBuilder: A Multiple-Purpose Program for
Structure-Based Drug Design", <em>J.Mol.Model</em>., <strong>2000</strong>,
<em>6</em>, 498-516.</a></p>
<p> LigBuilder is written in ANSI C++ and has
been tested on UNIX and LINUX platforms. Running LigBuilder
itself does not need any other software. However, you may need a
graphical molecular modeling software to prepare the input files
and check the resultant molecules. </p>
<p> The LigBuilder program is developed by <a
href="mailto:renxiao@hotmail.com"><font color="#0000FF">Dr.
Renxiao Wang</font></a>. Copyright of the LigBuilder program
belongs to the Institute of Physical Chemistry, Peking
University, China.</p>
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<p align="center"><a href="index.html">[Content]</a>
[Introduction] <a href="download.html">[Download]</a> <a
href="install.html">[Install]</a> <a href="overview.html">[Overview]</a>
<a href="pocket.html">[POCKET]</a> <a href="grow.html">[GROW]</a>
<a href="link.html">[LINK]</a> <a href="process.html">[PROCESS]</a>
<a href="skill.html">[Skills]</a> <a href="faq.html">[FAQs]</a></p>
<p align="center"><font size="2"><em>(These web pages are edited
by Dr. Renxiao Wang. Latest update: August, 2000)</em></font></p>
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