OpenEye PAINS Mapping Python Script

OpenEye advertises an additional 170 PAINS rules (versus the original 480) to accomodate data loss when converting the substructure patterns from SLN to SMARTS format. However, it was found that many of these additional rules mapped to rules that had been blocked out by Baell as part of an expanded set. These rules have not necessarily been validated as PAINS substructures. The naming pattern for the OpenEye PAINS classification is: "pains_{PAINS class}_{PAINS registration ID}". If the rule has come from the expanded set, the rule is annotated as class "pre", otherwise it is designated with the traditional A, B, or C. This script was written based on the openly accessible OpenEye template scripts. This protocol is being made available in conjunction with an upcoming publication.

OpenEye 宣称新增170条泛assay干扰化合物（Pan Assay Interference Compounds，PAINS）规则，相较于原始的480条PAINS规则，以弥补将子结构模式从SLN格式转换为SMARTS格式时产生的数据损失。然而研究发现，其中多数新增规则均匹配到Baell在其扩展PAINS规则集中所屏蔽的规则。这些规则未必经过验证可作为PAINS子结构。OpenEye 的PAINS分类命名格式为："pains_{PAINS类别}_{PAINS注册ID}"。若规则来自该扩展集，则其类别标注为"pre"；否则使用传统的A、B或C类别标识。本脚本基于公开可获取的OpenEye模板脚本编写而成。本方案将与即将发表的学术论文同步公开。