New 3D amino acid structure descriptors and its application to the polypeptide QSAR

Yaoxue Xuebao

Volumn 40, Issue 4, 2005, Pages 340-346

  Ding, Jun Jie ^a   Ding, Xiao Qin ^a   Zhao, Li Feng ^a   Chen, Ji Sheng ^a  

^a Beijing Institute of Pharmaceutical Chemistry   (China)

Author keywords

Amino acid structure descriptor; G PLS; PCA; Polypeptide qsar

Indexed keywords

AMINO ACID; DIPEPTIDE; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; PENTAPEPTIDE; POLYPEPTIDE;

ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; PREDICTION; PRINCIPAL COMPONENT ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RATING SCALE; TECHNIQUE; THEORETICAL STUDY;

AMINO ACID SEQUENCE; AMINO ACIDS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; BRADYKININ; LEAST-SQUARES ANALYSIS; PEPTIDES; PRINCIPAL COMPONENT ANALYSIS; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 20044387967     PISSN: 05134870     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (8)

1. Hellberg S, Sjostrom M, Skagerberg B, et al. Peptide quantitative structure-activity relationships, a multivariate approach [J]. J Med Chem, 1987,30(7):1126-1135.
2. Jonsson J, Eriksson L, Hellberg S, et al. Multivariate parametrization of 55 coded and non-coded amino acids [J]. Quant Struct-Act Relat, 1989,8(3):204-209.
3. Elizabeth RC, William JD. Amino acid side chain descriptors for quantitative structure -activity relationship of peptide analogues [J]. J Med Chem, 1995,38(4): 2705-2713.
4. Zaliani A, Gancia E. MS-WHIM scores for amino acids: a new 3D-descriptor for peptide QSAR and QSPR studies [J]. J Chem Inf Comput Sci, 1999,39(3):525-533.
5. Cocchi M, Johansson E. Amino acids characterization by GRID and multivariate data analysis [J]. Quant Struct Act Relat, 1993,12(4):1-8.
6. Liu SS, Yin CS, Cai SX, et al. A novel MHDV descriptor QSAR studies [J]. J Chin Chem Soc, 2001, 48(2):253-260.
7. David TS, Peter CJ. Development and use of charged partial surface area structural descriptors in computer-assisted QSPR studies [J]. Anal Chem, 1990,62(21): 2323-2329.
8. Rohrbaugh R, Jurs PC. Descriptions of molecular shape applied in studies of structure-activity and structure-property relationships [J]. Anal Chim Acta, 1987,199: 99-109.