Study on EC50 values of PfNMT inhibitors based on 6,5-fused heterocyclic compounds

Sheng Zhang, Hongzong Si, Gaopeng Wang, Li Zhang, Haitao Sun

Abstract: Research shows that effective inhibition of N-myristoyl proteins can help for understand the inner membrane complex, a critical subcellular organelle. This work is to evaluate the properties of the compounds and to explore new anti-malaria drugs. Quantitative structure-activity relationship (QSAR) is an effective method for screening novel structures and predicting various properties of the synthesized compounds. Heuristic method (HM) and gene expression programming (GEP) algorithm were used to establish linear and nonlinear models severally. The results showed that the correlation coefficients of R² and S² in HM model were 0.7502 and 4.5993. GEP QSAR model values were 0.8832 and 2.5221. The nonlinear models are more satisfaction. The study indicates that this kind of compound has the possibility of further optimization.

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A Trust Region Interior Point Algorithm for Nonconvex Separable Problems

Donglei Liu, Dan Xue, Ningning Li

Abstract: In this paper, a trust region interior point method is proposed to solve inequality constraint optimization problems with separable structure. Specially, the algorithm can be used to solve nonconvex optimization problems. At each iteration, we use the structured trust region technique to avoid the limitation of single trust region radius. A new primal-dual nonlinear system is introduced by using the Lagrangian function of the logarithmic barrier problem. Based on the nonlinear system, trust region subproblem is proposed, and the trial step can be obtained. The convergence properties of the proposed method are discussed under some suitable assumptions. Some numerical results illustrate that the method is potentially efficient.

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