The development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this problem. Appropriate simulations and computations facilitate the determination of the nature of interaction between the reagents and thus the selection of the best configuration of chemicals for the preparation of the sorbent. The article presents literature information on major computer software used for molecular modeling, its application in the development of MIP sorbents, as well as the advantages resulting from the implementation of computer-assisted techniques. The appropriate choice of polymerization reagents and conditions allows for a significant reduction of the adverse environmental impact of the entire laboratory process.

针对特定化合物的新型分子印迹聚合物（MIP）吸附剂的开发需要大量繁琐且耗时的实验室工作。在验证聚合试剂的适当配置过程中会消耗大量的溶剂和试剂。在MIP吸附剂开发过程中实施分子建模似乎可以解决该问题。适当的模拟和计算有助于确定试剂之间相互作用的性质，从而有助于选择用于制备吸附剂的最佳化学配置。本文介绍了用于分子建模的主要计算机软件的文献信息，其在MIP吸附剂开发中的应用，以及实施计算机辅助技术所带来的优势。聚合的试剂和条件的适当选择允许显著减少的整个实验室过程的不利环境的影响。