Targeted treatment of cancer hinges on the identification of specific intracellular molecular receptors on cancer cells to stimulate apoptosis for eventually inhibiting growth; the development of novel ligands to target biomarkers expressed by the cancer cells; and the creation of novel multifunctional carrier systems for targeted delivery of anticancer drugs to specific malignant sites. There are numerous receptors, antigens, and biomarkers that have been discovered as oncological targets (oncotargets) for cancer diagnosis and treatment applications. Oncotargets are critically important to navigate active anticancer drug ingredients to specific disease sites with no/minimal effect on surrounding normal cells. In silico techniques relating to genomics, proteomics, and bioinformatics have catalyzed the discovery of oncotargets for various cancer types. Effective oncotargeting requires high-affinity probes engineered for specific binding of receptors associated with the malignancy. Computational methods such as structural modeling and molecular dynamic (MD) simulations offer opportunities to structurally design novel ligands and optimize binding affinity for specific oncotargets. This article proposes a streamlined approach for the development of ligand-oncotarget bioaffinity systems via integrated structural modeling and MD simulations, making use of proteomics, genomic, and X-ray crystallographic resources, to support targeted diagnosis and treatment of cancers and tumors.

癌症的靶向治疗取决于识别癌细胞上特定的细胞内分子受体，以刺激细胞凋亡，最终抑制生长；开发靶向癌细胞表达的生物标志物的新型配体；以及创建新型多功能载体系统，用于将抗癌药物靶向递送至特定的恶性部位。有许多受体、抗原和生物标志物已被发现作为癌症诊断和治疗应用的肿瘤靶点（oncotargets）。肿瘤靶点对于将活性抗癌药物成分引导至特定疾病部位而对周围正常细胞没有影响或影响很小至关重要。与基因组学、蛋白质组学、和生物信息学促进了各种癌症类型肿瘤靶点的发现。有效的肿瘤靶向需要针对与恶性肿瘤相关的受体进行特异性结合而设计的高亲和力探针。结构建模和分子动力学 (MD) 模拟等计算方法为结构设计新型配体和优化特定肿瘤靶点的结合亲和力提供了机会。本文提出了一种通过集成结构建模和 MD 模拟开发配体-肿瘤靶标生物亲和系统的简化方法，利用蛋白质组学、基因组和 X 射线晶体学资源，支持癌症和肿瘤的靶向诊断和治疗。结构建模和分子动力学 (MD) 模拟等计算方法为结构设计新型配体和优化特定肿瘤靶点的结合亲和力提供了机会。本文提出了一种通过集成结构建模和 MD 模拟开发配体-肿瘤靶标生物亲和系统的简化方法，利用蛋白质组学、基因组和 X 射线晶体学资源，支持癌症和肿瘤的靶向诊断和治疗。结构建模和分子动力学 (MD) 模拟等计算方法为结构设计新型配体和优化特定肿瘤靶点的结合亲和力提供了机会。本文提出了一种通过集成结构建模和 MD 模拟开发配体-肿瘤靶标生物亲和系统的简化方法，利用蛋白质组学、基因组和 X 射线晶体学资源，支持癌症和肿瘤的靶向诊断和治疗。