From chemistry-request@ccl.net Tue Oct 15 15:22:35 1991 Date: Tue, 15 Oct 91 14:54:35 EDT From: kpc23%CAS.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU (Kevin P. Cross Ext. 3192 Room 2209B) Subject: Re: data base and software for organic compounds To: Shi Yi Yue Status: R This is not meant as an advertizement, just a response to your question. Chemical Abstracts Service currently has 3D CONCORD-generated coordinates for over 5 million (and growing) organic structures available on the STN REGISTRY file for downloading. Although 3D substructure searching of these coordinates is not available (this is a current area of research), 2D exact, substructure, and family searches can be used to find structures of interest. Those structures that are flagged as having 3D coordinates, can be downloaded in either SYBYL or ALCHEMY format. There are costs in both searching and downloading structures, however, academic discounts are available. Local 3D database searching software is available from MDL, Tripos (forthcoming), Chemical Design Ltd., and presumably, other PC-based systems. I assume you are already familiar with Cambridge's 3D search software and database. Kevin P. Cross Research Chemical Abstracts Service kpc23@cas P.S. I am NOT a marketing person.