PlasmoQSAR

PlasmoQSAR

PlasmoQSAR is an application that calculates the pEC50 value (and EC50%) against plasmodium falciparum that causes malaria using the analytical equation below. This equation was developed using machine learning by applying QSAR to a set of descriptors of molecules already tested against Plasmodium falciparum. The descriptors are provided by the free software Mold2

Equation

  • A = Descriptor D143
  • B = Descriptor D312
  • C = Descriptor D470
pEC50=55.846⋅A+460.630⋅B+1576.396⋅C−1.988⋅A2−22.908⋅A⋅B−53.923⋅A⋅C−39.867⋅B2−1167.069⋅B⋅C−1428.253⋅C2+0.026⋅A3+0.865⋅A2⋅B+1.231⋅A2⋅C−3.654⋅A⋅B2+15.510⋅A⋅B⋅C+19.711⋅A⋅C2+10.991⋅B3+251.547⋅B2⋅C3+985.497⋅B⋅C2+530.744⋅C3+0.000⋅A4−0.014⋅A3⋅B−0.017⋅A3⋅C+0.095⋅A2⋅B2−0.035⋅A2⋅B⋅C+0.018⋅A2⋅C2−0.317⋅A⋅B3−0.805⋅A⋅B2⋅C−7.912⋅A⋅B⋅C2−4.020⋅A⋅C3+0.677⋅B4−12.668⋅B3⋅C−144.091⋅B2⋅C2−206.850⋅B⋅C3−62.484⋅C4−743.635

Please, when using PlasmoQSAR, also cite: Hong, H., Slavov, S., Ge, W., Qian, F., Su, Z., Fang, H., Cheng, Y., Perkins, R., Shi, L., & Tong, W. (2012). Mold2 Molecular Descriptors for QSAR. In Statistical Modelling of Molecular Descriptors in QSAR/QSPR (eds M. Dehmer, F. Emmert-Streib, M. Dehmer, K. Varmuza and D. Bonchev). https://doi.org/10.1002/9783527645121.ch3

PlasmoQSAR is maintained by

Dr. Fernando B. Zanchi
Railton Marques de Souza Guimarães
Ivo Henrique Provensi Vieira

Contact

If needed you can contact fernando.zanchi@fiocruz.br