Xref: utzoo comp.ai.neural-nets:685 sci.chem:237
Path: utzoo!attcan!utgpu!dtinker
From: dtinker@gpu.utcs.utoronto.ca (Prof. David Tinker)
Newsgroups: comp.ai.neural-nets,sci.chem
Subject: Neural Net Applications in Chemistry
Keywords: neural net chemistry reactions proteins
Message-ID: <1989May10.095408.5836@gpu.utcs.utoronto.ca>
Date: 10 May 89 13:54:08 GMT
Reply-To: dtinker@gpu.utcs.utoronto.ca
Followup-To: comp.ai.neural-nets, sci.chem
Distribution: na
Organization: University of Toronto Computing Services
Lines: 41
Checksum: 33999


    An interesting (non-tech) account of Neural Network applications in 
Chemistry appeared in "Chemical and Engineering News", April 24, 1989.  
The article describes papers given at a symposium on NN's held by the 
Division of Computers in Chemistry of the American Chemical Society (the 
article dosn't give detail on this symposium).  Besides a thumbnail 
sketch of NN theory, several applications are described.
     D.W. Elrod, G.M. Maggiora and R.G. Trenary used the "ANSim" 
commercial NN simulator(*) to predict reaction products involving 
nitrations of monosubstututed benzenes; a 25-element connection table 
incorporated data on identity, connectivity and charges of non-H atoms.  
The net, a back-prop algorithm was trained and tested with 13 test 
compounds - it predicted 10 of the 13 product distributions correctly, 
about as well as "three organic chemists at Upjohn".  An "artificial 
intelligence" program (not specified) did not do as well.  No reference 
was cited. (* Source: "Science Applications International Corp", running
on a 386 PC-AT clone with math co-processor).
     D.F. Stubbs described use of a NN program (not described in detail) 
to predict adverse gastrointestinal applications of non-steroidal anti 
inflammatory drugs, using data on pK, blood half-life, molecular weight 
and dosage.  The net was able to predict adverse drug reaction frequency 
to an accuracy of 1%.
     J.D. Bryngelson and J.J. Hopfield discussed use of a NN to predict 
protein secondary structure from data on amino-acid properties.  Here, a 
couple of recent references are given: N. Qian & T.J. Sejnowski, J. Mol. 
Biol. 202(4), 865, 1988;   L.H. Holley & M. Karplus, Proc. Natl. Acad. 
Sci. 86(1), 152, 1989.  Another approach was described by M.N. Liebman.
     If anyone has more details on the meeting or the work described, 
or further references to chemistry/biochemistry applications, please 
post!
------------------------------------------------------------------------
Disclaimer: I'm just learning about all this stuff!
-- 
-----------------------------------------------------------------------------
! David O. Tinker            !  ^ ^  !  UUCP: dtinker@gpu.utcs.utoronto.ca  !
! Department of Biochemistry !< O O >!  BITNET: dtinker@vm.utcs.utoronto.ca !
! University of Toronto      !   ^   !  BIX: dtinker                        !
! TORONTO, Ontario, Canada   ! ##### !  Voice: (416) 978-3636               !
! M5S 1A8                    !       !  And so on.                          !
!                            ! Hi ho !                                      !
-----------------------------------------------------------------------------