In silico classification of human maximum recommended daily dose based on modified random forest and substructure fingerprint

Analytica Chimica Acta

Volumn 692, Issue 1-2, 2011, Pages 50-56

  Cao, Dong Sheng ^a   Hu, Qian Nan ^b   Xu, Qing Song ^a   Yang, Yan Ning ^a   Zhao, Jian Chao ^a   Lu, Hong Mei ^a   Zhang, Liang Xiao ^a   Liang, Yi Zeng ^a  

^a CENTRAL SOUTH UNIVERSITY   (China)

^b WUHAN UNIVERSITY   (China)

Author keywords

Drug toxicity; Machine learning; Maximum recommended daily dose (MRDD); Modified random forest; Substructure fingerprint

Indexed keywords

DRUG TOXICITY; MACHINE LEARNING; MAXIMUM RECOMMENDED DAILY DOSE (MRDD); MODIFIED RANDOM FOREST; SUBSTRUCTURE FINGERPRINT;

DECISION TREES; DRUG PRODUCTS; FORECASTING; LEARNING SYSTEMS; MOLECULAR STRUCTURE; TOXICITY;

DRUG DOSAGE;

ANALGESIC AGENT; ANESTHETIC AGENT; ANTHELMINTIC AGENT; ANTIARRHYTHMIC AGENT; ANTICONVULSIVE AGENT; ANTIDEPRESSANT AGENT; ANTIDIABETIC AGENT; ANTIEMETIC AGENT; ANTIHISTAMINIC AGENT; ANTIHYPERTENSIVE AGENT; ANTIINFECTIVE AGENT; ANTIINFLAMMATORY AGENT; ANTILIPEMIC AGENT; ANTINEOPLASTIC AGENT; ANTIVIRUS AGENT; ANXIOLYTIC AGENT; BRONCHODILATING AGENT; CHOLINERGIC RECEPTOR BLOCKING AGENT; GESTAGEN; MUSCLE RELAXANT AGENT; NARCOTIC ANALGESIC AGENT; NEUROLEPTIC AGENT; SEDATIVE AGENT; VASODILATOR AGENT;

ACCURACY; ARTICLE; CHEMICAL STRUCTURE; COMPUTER MODEL; FALSE NEGATIVE RESULT; FALSE POSITIVE RESULT; MACHINE LEARNING; MATHEMATICAL ANALYSIS; PREDICTION; PRIORITY JOURNAL; RANDOM FOREST; RECEIVER OPERATING CHARACTERISTIC; RECOMMENDED DRUG DOSE; SENSITIVITY AND SPECIFICITY; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; ARTIFICIAL INTELLIGENCE; CLINICAL TRIALS, PHASE I AS TOPIC; COMPUTATIONAL BIOLOGY; DRUG DOSAGE CALCULATIONS; HUMANS; PHARMACEUTICAL PREPARATIONS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 79954628072     PISSN: 00032670     EISSN: 18734324     Source Type: Journal    
DOI: 10.1016/j.aca.2011.02.010     Document Type: Article

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