Inverse-QSAR

SI Cho, W Zheng, A Tropsha. Rational combinatorial library design 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches. J Chem Inf Comput Sci 38 259-268, 1998. 

Key words Structure-activity relationship, QSAR, Inverse QSAR, Structure-activity landscapes,... 

Wong WW, Burkowski FJ (2009) A constructive approach for discovering new drug leads using a kernel methodology for the inverse -QSAR problem. J Cheminform l s4... 

Cho, S.J., Zheng, W. and Tropsha, A. (1998). Rational Combinatorial Library Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches. J.Chem.Inf.Comput.ScL, 38,259-268. 

De Novo, Inverse QSAR and Automated Iterative Design... 

Brtiggemann R, Pudenz S, Carlsen L, Sprensen PB, Thomsen M, Mishra RK. The use of Hasse diagrams as a potential approach for inverse QSAR. SAR QSAR Environ Res 2001 11 473-87. 

Weis DC, Foulon JL, LeBorne RC, Visco DP. The signature molecular descriptor 5. The design of hydrofluoroether foam blowing agents using inverse-QSAR. Ind Eng Chem Res 2005 44 8883-91. 

Another relevant aspect in structure/response correlations is the ability to obtain information about molecular structure from QSAR/QSPR models. In particular, the term reversible decoding (or inverse QSAR) denotes any procedure capable to reconstruct the molecular structure or fragment starting from molecular descriptor values, that is, once molecular... 

Partial order techniques may also be applied directly as QSAR method as illustrated by the use of the QSAR descriptors as input to the ranking (Carlsen et al. 2001 Carlsen et al. 2002). On the other hand partial order ranking based on QSAR descriptors may also be applied as inverse QSARs, i.e. to disclose specific characteristics of new substances to be synthesized, e.g., as substitutes for environmentally harmful counterparts (Bruggemann et al. 2001b) or simply to give a given chemical compound an identity by comparing specific characteristics to those of other, possibly less harmful substances (Carlsen 2004). 

In the study of Bruggemann et al. (2001b) a series of synthesis specific descriptors, i.e. simple structural descriptors such as the number of specific atoms and the number of specific bonds were included in the analyses along with graph theoretical and quantum chemical descriptors. On this basis a 6-step procedure was developed to solve inverse QSAR problems. 

The QSAR-partial order ranking system further appears as an appropriate tool to give specific molecules an identity in relation to others and thus constitute as a support tool in the development of less hazardous substitutes to acknowledged harmful substances. In this connection partial order ranking potentially also constitute a rather strong tool to solve inverse QSAR problems, e.g., to develop suitable synthetic pathways for new substances. 

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