CCL: Free software for drug design? ..and flexibility descriptors



HI Marc,

ChemAxon have a range of products for core cheminformatics and drug discovery. We made all products free for academic teaching and research. You can find out more here about the conditions here (http://www.chemaxon.hu/forum/ftopic193.html). I list below the main tool classes

Hope it's useful

Cheers / Alex

ChemAxon toolkits currently available
Implementations on our website (Java required):
Marvin and Calculator Plugin (unlimited structure based predictions for pKa, logP, logD, polar surface area (PSA), charge distribution, polarizability prediction, H-bond aceptor/donor, tautomer, resonance, major microspecies, reactivity, refractivity and elemental analysis) :http://www.chemaxon.com/demosite/marvin/index.html
MarvinSpace: http://www.chemaxon.com/shared/MarvinSpace/index.html
JChem: http://www.jchem.com/index.html?content=examples.html
Reactor: http://www.jchem.com/examples/reactor/jsp/index.jsp
Listing of all public implementations: http://www.chemaxon.hu/forum/forum28.html


Marc Baaden baaden],[smplinux.de wrote:
Sent to CCL by: Marc Baaden [baaden%x%smplinux.de]
 Dear All,
 concerning techniques like molecular dynamics, Monte Carlo or implementations
 of ab initio approaches there are a number of freely available programs for
 the academic community.
 I wonder whether similar 'free' (non-commercial) software exists for drug
 design? In particular for the following tasks:
 - virtual screening
 - pharmacophore modeling
 - receptor mapping
 - QSAR and 3D-QSAR
 - Shape alignments
 - ComFa-like methods
 My focus would be more on exploring these approaches then on applying them in
 a production environment on huge projects. I'd be very grateful for suggestions
 and comments.
 One more specific request: what type of molecular or atomic descriptors do
 exist for conformational flexibility?
 Thank you very much in advance,
   Marc Baaden
   

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 Alex Allardyce
 Communications Director
 Chemaxon Ltd
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 e-mail: aa,+,chemaxon.com