From owner-chemistry@ccl.net Fri Mar 12 17:09:01 2010 From: "Barbault Florent florent.barbault+*+univ-paris-diderot.fr" To: CCL Subject: CCL: software for de novo design by linking functional groups without known biotarget Message-Id: <-41428-100312152723-6218-nBkAMdlhYIDR4+1e5eSIDQ(a)server.ccl.net> X-Original-From: "Barbault Florent" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Date: Fri, 12 Mar 2010 20:29:52 +0100 MIME-Version: 1.0 Sent to CCL by: "Barbault Florent" [florent.barbault]*[univ-paris-diderot.fr] Hi, Sybyl from Tripos (http://tripos.com/) is able do that. But it is far from being free! Hope this help Regards Florent Barbault On Fri, 12 Mar 2010 13:22:32 +0300 "Andrew Voronkov drugdesign*yandex.ru" wrote: > > Sent to CCL by: Andrew Voronkov [drugdesign(_)yandex.ru] > Dear CCL users, > I am interested in lagnd based drug design software which can >suggest different core structures for the know pahmracophore group >spatially fixed, so for example it can use some ligands to make >pharmacophores as LigBuilder and then link the functional grousp with >a number of core structures. As I can see LigBuilder only deos that >with known biotarget structure. It would be nice to find software >(better to be free for academics) which can grow core structure > without biotarget known (fragment screen can be used like in ReCore >in LeadIT and Brood OpenEye, but that s a bit different from totally >de novo design of core structure with only functional groups >remaining, right?). > > Best regards, > Andrew > > > > -= This is automatically added to each message by the mailing script >=- > To recover the email address of the author of the message, please >change> Conferences: >http://server.ccl.net/chemistry/announcements/conferences/> > ------------------------------------------------- Dr Florent Barbault Maitre de conferences / Assistant professor Universite Paris Diderot Laboratoire ITODYS 15 rue Jean de Baïf, bâtiment Lavoisier 75013 Paris FRANCE http://www.itodys.univ-paris7.fr/ tel : (33) 01-57-27-88-50 e-mail : florent.barbault : univ-paris-diderot.fr -------------------------------------------------