Molecular descriptors - Introduction
A molecular descriptor is “the final result of a logical and mathematical procedure which transforms chemical information encoded within a symbolic representation of a compound into an useful number or the result of some standardized experiment” (Todeschini et al. 2000). There are currently over 3,700 types of descriptors, which are classified into three broad categories: 1-, 2- and 3-D descriptors that encode chemical composition, topology, and 3D shape and functionality respectively (Todeschini et al. 2000; Farnum et al. 2003). A descriptor can be simple, like molecular volume, which encode only one feature of a compound, or can be complex, like 3D-MoRSE, which encode multiple physicochemical and structural properties of a compound. Several computer programs have been developed for deriving molecular descriptors of a compound. Examples of the most popularly used and internet accessible programs are DRAGON (Todeschini et al. 2005), Molconn-Z (Hall et al. 2005), JOELib (Wegner 2005), and MODEL (Li et al. 2007).
References
- Farnum M, DesJarlais R and Agrafiotis DK (2003). Molecular diversity. Handbook of chemoinformatics : From data to knowledge. Gasteiger J. Chichester, Wiley-VCH. 4: 1640-1686
- Hall LH, Kellogg GE and Haney DN (2002). Molconn-Z. eduSoft, LC.
- Li ZR, Han LY, Xue Y, Yap CW, Li H, Jiang L and Chen YZ* (2007). MODEL - Molecular Descriptor Lab: A web-based server for computing structural and physicochemical features of compounds. Biotechnology and Bioengineering 97 (2): 389-396.
- Todeschini R and Consonni V (2000). Handbook of molecular descriptors. Weinheim, Wiley-VCH.
- Todeschini R, Consonni V, Mauri A and Pavan M (2005). DRAGON. Talete SRL: Milan.
- Wegner JK (2005). JOELib/JOELib2. Share This
December 23rd, 2011 at 7:39 am
wow this looks really great do you mind if i share this?