A Virtual Active Compound Produced from the Negative Image of a Ligand-binding Pocket, and its Application to in-silico Drug Screening was written by Fukunishi, Yoshifumi;Kubota, Satoru;Kanai, Chisato;Nakamura, Haruki. And the article was included in Journal of Computer-Aided Molecular Design in 2006.Computed Properties of C21H15Cl3O2 This article mentions the following:
The authors developed a new structure-based in-silico screening method using a neg. image of a ligand-binding pocket and a multi-protein-compound interaction matrix. Based on the structure of the ligand pocket of the target protein, the authors designed a neg. image, which consists of virtual atoms whose radii are close to those of carbon atoms. The virtual atoms fit the pocket ideally and achieve an optimal Coulomb interaction. A protein-compound docking program calculates the protein-compound interaction matrix for many proteins and many compounds including the neg. image, which can be treated as a virtual compound With specific attention to a vector of docking scores for a single compound with many proteins, the authors selected a compound whose score vector was similar to that of the neg. image as a candidate hit compound This method was applied to representative target proteins and showed high database enrichment with a relatively quick procedure. In the experiment, the researchers used many compounds, for example, 3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1Computed Properties of C21H15Cl3O2).
3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1) belongs to organic chlorides. Organochlorines stimulate the central nervous system and cause convulsions, tremor, nausea, and mental confusion. Examples are dichlorodiphenyltrichloroethane (DDT), chlordane, lindane, endosulfan, and dieldrin. Aliphatic organochlorides are often alkylating agents as chlorine can act as a leaving group, which can result in cellular damage.Computed Properties of C21H15Cl3O2
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics