Drug abuse is a worldwide wide problem affecting individual, society and the environment in general and it is nothing less than the attempted ecocide. Designer drugs are the chemical substances used for recreational purposes and have addictive properties. The production of designer drugs at disturbing pace is creating difficulties for the investigators in their testing. Computational evaluation method can be an interesting approach for early checking of abusive drugs. In the present work, quantitative structure activity relationship (QSAR) models are developed for abusive potential of designer drugs using SMILES and graph based parameters. Dopamine transporter/serotonin transporter inhibition (DAT/SERT) ratio was used as endpoint and the whole data set was divided into eight non identical splits for development of the models using balance of correlation technique of Monte Carlo optimization. The internal and external cross validation results confirmed that the models created with index of ideality of correlation were reliable and robust in prediction. The developed models followed all the five principles of the Organisation for Economic Co-operation and Development. The best model split 2 possessed good fitting ability and internal as well as external predictive ability and it was used in explanation of activity trends of different classes of designer drugs.

滥用毒品是一个普遍影响个人，社会和环境的全球性问题，无非是尝试的杀菌剂。设计药物是用于娱乐目的的化学物质，具有成瘾性。设计药物的生产速度令人不安，这给调查人员的检测带来了困难。计算评估方法可能是早期检查滥用药物的有趣方法。在当前的工作中，使用SMILES和基于图形的参数，开发了定量结构活性关系（QSAR）模型，用于设计药物的滥用潜力。使用多巴胺转运蛋白/ 5-羟色胺转运蛋白抑制比（DAT / SERT）作为终点，并使用蒙特卡洛优化的相关技术平衡，将整个数据集划分为八个不完全相同的部分，用于模型开发。内部和外部交叉验证结果证实，以相关性理想指数创建的模型在预测中可靠且健壮。所开发的模型遵循了经济合作与发展组织的所有五项原则。最佳模型分割2具有良好的拟合能力，并且具有内部和外部预测能力，并且被用于解释不同类别设计药物的活动趋势。内部和外部交叉验证结果证实，以相关性理想指数创建的模型在预测中可靠且健壮。所开发的模型遵循了经济合作与发展组织的所有五项原则。最佳模型分割2具有良好的拟合能力以及内部和外部预测能力，可用于解释不同类别设计药物的活性趋势。内部和外部交叉验证结果证实，以相关性理想指数创建的模型在预测中可靠且健壮。所开发的模型遵循了经济合作与发展组织的所有五项原则。最佳模型分割2具有良好的拟合能力以及内部和外部预测能力，可用于解释不同类别设计药物的活性趋势。