From chiremv!andromeda!jeffb-!at!-uunet.UU.NET Thu Mar 19 12:05:10 1992 Date: Thu, 19 Mar 92 08:49:15 -0800 From: chiremv!andromeda!jeffb ":at:" uunet.UU.NET (Jeff Blaney) To: uunet!ccl.net!chemistry-request %-% at %-% uunet.UU.NET Subject: Re: Alternatives to MACCS molecular database Status: R You should look at Daylight Chemical Information Systems software. There are two companion programs called THOR and MERLIN which I think will handle your needs nicely without requiring you to interface to a RDB. You can reach them at: Daylight Chemical Information Systems 18500 Von Karman Ave #450 Irvine, CA 92715 (714)-476-0451 (714)-476-0654 FAX They should be able to send you demo software with a demo database containing about 5,000 structures plus the datatypes you mentioned above (and many more) for you to try out. Daylight's older software runs on VAX/VMS systems through Tektronix graphics emulation on a variety of terminals and terminal emulators. It supports both substructure and similarity searching, plus an elegant database design that allows you to store MW, log P, pKa, biological activity, or anything else you can think of - and search it. Their new software currently runs only on UNIX, with Sun and SGI systems the currently supported platforms, using a client-server model with X-windows. I've run both systems (VAX/VMS since about 1985 and the current UNIX version, which is brand new), in two very different research and corporate environments (DuPont and Chiron) and I'm convinced that Daylight's software is the best solution for my groups research needs. I've also used MDL's software quite extensively in the past; I've only seen demos of their new ISIS product - I haven't actually used it. Jeff Blaney Chiron