title: CamMedNP: building the Cameroonian 3D structural natural products database for virtual screening.
abstract: BACKGROUND
  Computer-aided drug design (CADD) often involves virtual screening (VS) of large compound datasets and the availability of such is vital for drug discovery protocols. We present CamMedNP - a new database beginning with more than 2,500 compounds of natural origin, along with some of their derivatives which were obtained through hemisynthesis. These are pure compounds which have been previously isolated and characterized using modern spectroscopic methods and published by several research teams spread across Cameroon.
  
  
  METHODS
  In the present study, 224 distinct medicinal plant species belonging to 55 plant families from the Cameroonian flora have been considered. About 80 % of these have been previously published and/or referenced in internationally recognized journals. For each compound, the optimized 3D structure, drug-like properties, plant source, collection site and currently known biological activities are given, as well as literature references. We have evaluated the "drug-likeness" of this database using Lipinski's "Rule of Five". A diversity analysis has been carried out in comparison with the ChemBridge diverse database.
  
  
  CONCLUSIONS
  CamMedNP could be highly useful for database screening and natural product lead generation programs.
authors.affiliation: Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, 06120, Halle Saale, Germany. ntiekfidele@gmail.com
authors.forename: Fidele
authors.initials: F
authors.lastname: Ntie-Kang
authors.forename: James A
authors.initials: JA
authors.lastname: Mbah
authors.forename: Luc Meva'a
authors.initials: LM
authors.lastname: Mbaze
authors.forename: Lydia L
authors.initials: LL
authors.lastname: Lifongo
authors.forename: Michael
authors.initials: M
authors.lastname: Scharfe
authors.forename: Joelle Ngo
authors.initials: JN
authors.lastname: Hanna
authors.forename: Fidelis
authors.initials: F
authors.lastname: Cho-Ngwa
authors.forename: Pascal Amoa
authors.initials: PA
authors.lastname: Onguéné
authors.forename: Luc C
authors.initials: LC
authors.lastname: Owono Owono
authors.forename: Eugene
authors.initials: E
authors.lastname: Megnassan
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Sippl
authors.forename: Simon M N
authors.initials: SM
authors.lastname: Efange
mesh_terms: D001688:Biological Products / Q000737:chemistry*; D017076:Computer-Aided Design; D016208:Databases, Factual; D015195:Drug Design; D008968:Molecular Conformation; D010944:Plants / Q000737:chemistry* / Q000145:classification; D014584:User-Computer Interface
chemical_list: D001688:Biological Products