Molecules in silico: potential versus known organic compounds.
Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › begutachtet
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Molecules in silico: potential versus known organic compounds. / Kerber, A.; Laue, R.; Meringer, M. et al.
in: MATCH Communications in mathematical and in computer chemistry, Jahrgang 54, Nr. 2, 2005, S. 301-312.Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › begutachtet
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TY - JOUR
T1 - Molecules in silico: potential versus known organic compounds.
AU - Kerber, A.
AU - Laue, R.
AU - Meringer, M.
AU - Rücker, Christoph
PY - 2005
Y1 - 2005
N2 - For molecular weights up to 150, all molecular graphs corresponding to possible organic compounds made of C, H, N, O were generated using the structure generator MOLGEN. The numbers obtained were compared to the numbers of molecular graphs corresponding to actually known compounds as retrieved from the Beilstein file. The results suggest that the overwhelming majority of all organic compounds (even in this low molecular weight range) is unknown. Within the set of C 6H 6 isomers, a very crude and a highly sophisticated energy content calculation perform amazingly similar in predicting a particular structure's existence as a known compound.
AB - For molecular weights up to 150, all molecular graphs corresponding to possible organic compounds made of C, H, N, O were generated using the structure generator MOLGEN. The numbers obtained were compared to the numbers of molecular graphs corresponding to actually known compounds as retrieved from the Beilstein file. The results suggest that the overwhelming majority of all organic compounds (even in this low molecular weight range) is unknown. Within the set of C 6H 6 isomers, a very crude and a highly sophisticated energy content calculation perform amazingly similar in predicting a particular structure's existence as a known compound.
KW - Chemistry
UR - http://www.scopus.com/inward/record.url?scp=29344449511&partnerID=8YFLogxK
M3 - Journal articles
VL - 54
SP - 301
EP - 312
JO - Match
JF - Match
SN - 0340-6253
IS - 2
ER -