Editing Chemical database (section)

===Conformation===
Search by matching 3D conformation of molecules or by specifying spatial constraints is another feature that is particularly of use in [[drug design]]. Searches of this kind can be computationally very expensive. Many approximate methods have been proposed, for instance [[BCUTS]],<ref>{{cite journal|author1=Pearlman, R.S. |author2=Smith, K.M.|title=Metric Validation and the Receptor-Relevant Subspace Concept|journal=J. Chem. Inf. Comput. Sci.|year=1999|volume=39|pages=28–35|doi=10.1021/ci980137x }}</ref><ref name="q243">{{cite web | title=BCUTDescriptor (cdk 2.5 API) | website=CDK - Chemistry Development Kit | date=2021-05-05 | url=https://cdk.github.io/cdk/2.3/docs/api/org/openscience/cdk/qsar/descriptors/molecular/BCUTDescriptor.html | access-date=2024-06-04}}</ref><ref>{{cite journal |last1=Burden |first1=Frank R. |title=Molecular identification number for substructure searches |journal=Journal of Chemical Information and Computer Sciences |date=1 August 1989 |volume=29 |issue=3 |pages=225–227 |doi=10.1021/ci00063a011}}</ref> special function representations, [[moments of inertia]], [[Ray tracing (graphics)|ray-tracing]] histograms, maximum distance histograms, shape [[Fast multipole method|multipoles]] to name a few.<ref>{{cite journal|last1=Pearlman|first1= R.S. |last2=Smith |first2= K.M.|title= Metric Validation and the Receptor-Relevant Subspace Concept|journal= J. Chem. Inf. Comput. Sci.|year= 1999|volume= 39|pages=28–35|doi=10.1021/ci980137x}}</ref><ref>{{cite journal| last1=Lin, Jr.|first1=Hung |last2=Clark |first2= Timothy |year=2005|title= An analytical, variable resolution, complete description of static molecules and their intermolecular binding properties|journal=  Journal of Chemical Information and Modeling|volume= 45|issue= 4|pages= 1010–1016|doi=10.1021/ci050059v|pmid=16045295 }}</ref><ref>{{cite journal|last1=Meek |first1=P. J.|last2= Liu|first2= Z.|last3= Tian|first3= L.|last4= Wang |first4=C. J|last5= Welsh |first5=W. J|last6= Zauhar|first6= R. J |year=2006|title= Shape Signatures: speeding up computer aided drug discovery|journal= DDT 2006 |volume=19–20|issue=19–20|pages=895–904|doi=10.1016/j.drudis.2006.08.014|pmid=16997139}}</ref><ref>{{cite journal|last1=Grant|first1= J. A|last2= Gallardo|first2= M. A.|last3= Pickup |first3=B. T. |year=1996|title= A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape |journal= Journal of Computational Chemistry|volume=17|issue= 14 |pages= 1653–1666|doi=10.1002/(sici)1096-987x(19961115)17:14<1653::aid-jcc7>3.0.co;2-k|s2cid= 96794688}}</ref><ref>{{cite journal|last1=Ballester|first1= P. J. |first2= W. G. |last2=Richards |year=2007 |title= Ultrafast shape recognition for similarity search in molecular databases|journal= [[Proceedings of the Royal Society A]] |volume= 463|issue= 2081 |pages=1307–1321|doi=10.1098/rspa.2007.1823|bibcode=2007RSPSA.463.1307B|s2cid= 12540483 }}</ref>