The use of quantum chemistry in the prediction of ADME-Tox properties

摘要: ADME-Tox properties are very important in pharmaceutical research, determining the fate of many molecules drug design sequence. Knowledge earliest stages is therefore highly desirable. The aim this investigation to construct low throughput silico QSAR models which single compounds predicted with high accuracy based on Quantum Chemical information [1]. The possible role quantum chemical chemoinformatics discussed, a closer look advantages, disadvantages and capabilities descriptors environments. The use explained by worked-out example concerning distribution medicinal active through blood-brain barrier [2].