Blind tests target molecules

Table 2.1 Diagrams of the molecules included as targets in the four blind tests of crystal structure prediction... 

Molecule XI was included as an additional category 1 target midway through the 2004 blind test, after it was found that some information on the crystal structure of molecule VIII had been reported. Although most participants continued their predictions without using this experimental information, this molecule might not be considered a true blind test. 

A recent example of such an approach was in the successful prediction of the crystal structure of benzyl-(4-(4-methyl-5-(jo-tolylsulfonyl)-l,3-thiazol-2-yl)phenyl) carbamate, a large, flexible pharmaceutical-like molecule in the fifth CSP blind test (Fig. 5.4) [1, 29], often referred to by its blind test reference nnmber, molecule XX. These blind tests are organized every few years to evalnate the ourent state of CSP methods, by setting a series of molecnles as targets, whose crystal stmctures are withheld until participants have submitted their predictions. Molecule XX was... 

A partial stmcture report for molecule VIII was discovered part-way through the 2004 bUnd test, so this target might not be considered a trae blind test. Most participants continued their calculations without using the information contained in this stmcture report XI was introduced as a replacement molecule mid-way through the bUnd test. 

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