Skin whitening, tumor, slimming and acne disease are the significant subjects of dermatology. Melanocortin 1 receptor (MC1R) and tyrosinase are the important targets for whitening. RAS family, B-RAF and cyclin-dependent kinase 2 (CDK2) are the essential targets for skin tumor. Adenosine monophosphate-activated protein kinase (AMPK) and Glucagon-like Peptide-1 receptor (GLP-1) are the main targets for obesity disease. Salt inducible kinase 1 (SIK1) is the critical target for acne disease. In the recent years, molecular modeling is undoubtedly an emerging technique to investigate many kinds of diseases due to rapid development of computer hardware and software. This research utilized the concept of computer-aided drug design with molecular dynamics (MD) simulation to explore the secret of dermatologic diseases. Pure traditional Chinese medicine (TCM) database is useful for accurate application of herbal medicine to explore major dermatologic disorders. This study used virtual screening to predict that merresectine C, abrine / aknadicine or 16beta-hydroxy-19s-vindolinine N-oxide / tetrahydropalmatine, reserpiline or (+)-corydaline, eugenyl_beta-D-glucopyranoside or 6-O-cinnamoyl-D-glucopyranose / wenyujinoside or 28-deglucosylchikusetsusaponin IV, platyphyllonol or meso-hannokinol could bind to target protein successfully and stably. Quantitative structure-activity relationship (QSAR) predictive models such as support vector machine and multiple linear regression were used to verify these screened pure TCM compounds to be the potent lead medicine. The conclusion of this study was valuable for further survey to investigate skin whitening, tumor, acne, and obesity disease.