大數(shù)據(jù)和人工智能（AI）技術(shù)不僅可以對海量的生物醫(yī)學(xué)數(shù)據(jù)進(jìn)行準(zhǔn)確和綜合地分析，而且可以幫助構(gòu)建藥物設(shè)計領(lǐng)域的預(yù)測模型。隨著算法和統(tǒng)計方法的發(fā)展，大數(shù)據(jù)和AI技術(shù)已應(yīng)用于計算機(jī)輔助藥物設(shè)計（CADD）。CADD可被用于有效克服藥物設(shè)計領(lǐng)域的困難，從而高效地設(shè)計和開發(fā)新藥。介紹了藥物設(shè)計和發(fā)現(xiàn)過程中數(shù)據(jù)預(yù)處理和建模步驟、藥物設(shè)計和發(fā)現(xiàn)過程中基于AI的建模方法、大數(shù)據(jù)和AI技術(shù)在CADD中的最新應(yīng)用，以期為我國藥物設(shè)計和開發(fā)提供參考。

Big data and artificial intelligence (AI) techniques not only enable the accurate and comprehensive analysis of massive biomedical data, but also assist the development of predictive models in the field of drug design. With the development of computational and statistical methods, big data and AI techniques have been used for computer-aided drug design (CADD). CADD can be used to overcome troubles in the field of drug design, so as to effectively and efficiently design and develop new drugs. The steps of data pre-processing and development of models during drug design and development, AI-based modeling Methods during drug design and development, recent applications of big data and AI-driven technologies in CADD were introduced, so as to provide some references for drug design and development in China.

中國食品藥品檢定研究院學(xué)科帶頭人課題（2021X2）；江蘇省新藥一站式高效非臨床評價公共服務(wù)平臺建設(shè)項目（BM2021002）