berkley@wucs1.wustl.edu (Berkley Shands) (09/21/89)
to: Anyone doing systematic searches (with SYBYL (TM)) on molecular series. from: Someone who can do it 10^5 X faster (or better). In the long trek towards research, we at Washington University Center for Molecular Design are in need of more molecular series to benchmark a research tool called "Constrained Search". (See The Journal of Computer Aided Molecular Design #3(1989)3-21). When performing Active Analog modeling of the ACE series (28 molecules) we have benchmarked against SYBYL 3.4 at some 1,200 times faster for the same set of parameters. When performing similar searches at rotatable bond scan factors down to one degree we have seen an additional factor of 64 in speedup. Combined with multiprocessing, we can gain another factor of 16 to 64. Throw in a faster processor... If you are doing Active Analog work, and can spare the molecules we would like to try them. If you are interested, but cannot send molecules, let us know anyway. The center (WUCMD) has the required software available for CONVEX, IRIS, VAX/VMS, and DECSTATION machines. Non-profit organizations may obtain copies of the software. All others must contact the Center For Molecular Design. This is a RESEARCH TOOL, not a commercial package. We want to experiment with more series before we consider doing anything but research with it. For those that are interested, Constrained Search works better at small rotatable bond scan factors (like 2,3 or 4 degrees). For example, all 28 ACE molecules were searched at 3 degree scan increments (3 to 9 rotatable bonds) in 03:34:38.17 (elapsed), 11:09:31.27 (CPU) on a VAXSTATION-3540. Just for grins we did a one degree scan, it took 1188:25:13.00 on 6 processors. A similar SYBYL search would never finish. Form more information, contact Mr. Berkley Shands Washington University Department of Computer Science Campus box 1045, Bryan 509 #1 Brookings Drive St. Louis, Mo. 63130-4899 berkley@wunet.wustl.edu (bitnet) berkley@wucs1.wustl.edu (internet)