Prof. Dr. Márcia M. C. Ferreira: Research Areas
Main Research Areas
Chemometrics:
-Various Applications and Development of Chemometric Methods: Calibration and Classification
-High Order Chemometric Methods
-Chemometric
Education
|
METHODS |
|
|
Principal Component Analysis -PCA |
Exploratory Data Analysis, QSAR/QSPR Type Studies |
|
One- and Two-Way Component Analysis - 1,2MCA |
Exploratory Data Analysis, Curve Resolution |
|
Hierarchical Cluster Analysis - HCA |
Exploratory Data Analysis, QSAR/QSPR Type Studies |
|
SIMCA - Soft Independent Modeling of Class Analogy |
Pattern Recognition, QSAR/QSPR Type Studies |
|
KNN - Kth Nearest Neighbour |
Pattern Recognition, QSAR/QSPR Type Studies |
|
Principal Component Regression - PCR |
Multivariate Calibration, QSAR/QSPR Type Studies |
|
Partial Least Squares Regression - PLS |
Multivariate Calibration, QSAR/QSPR Type Studies |
|
N-Mode Tucker Model |
Exploratory Data Analysis, Multi-Way Curve Resolution |
|
PARAFAC - PARAllel FACtor analysis |
Exploratory Data Analysis, Second-Order Calibration |
|
GRAM - Generalized Rank Annihilation Method |
Second-Order Calibration, Multi-Way Curve Resolution |
|
NBRA - Non-Bilinear Rank Annilhation |
Second-Order Calibration, Curve Resolution |
|
RBL - Residual Bilinearization |
Second-Order Calibration, Multivariate Curve Resolution |
Theoretical and Computational Chemistry:
-(Quantitative) Structure-Activity/Property Relationships, (Q)SAR and (Q)SPR
-Education in QSAR/QSPR
-Computational
Methods
Applied to Chemical and Biological Systems, applied to QSAR-type studies
|
METHODS |
|
|
Molecular Mechanics Methods - MM |
Conformational Analysis, Molecular Descriptors, Docking, Molecular/Complex Geometry Optimization |
|
Semi-empirical Methods |
Molecular/Complex Geometry Optimization, Docking, Molecular Descriptors, Electronic Density |
|
Ab initio Methods |
High-Level Geometry Optimization, Molecular Descriptors, Electronic Density, Chemical Reactivity, Intra- and Intermolecular Interactions |
|
Molecular Graphics Methods |
Molecular Structure, Molecular Descriptors, Docking, Molecular Modeling, Intra- and Intermolecular Interactions |
|
Molecular Modeling Methods |
Molecular Structure, Molecular Properties, Drug Design, Docking, Intra- and Intermolecular Interactions |
Links:
Ten Selected Publications
Theoretical Chemometrics:
-dos Reis M. M., Ferreira M. M. C., "PARAFAC with
splines: a case study".
J. Chemometr., 16, 444-450 (2002).
-Ferreira, M. M. C., Ferreira Jr., W. C. and
Kowalski,
B. R., "Rank Determination and Analysis of Non-Linear Processes by
Global
Linearizing Transformation". J. Chemometr., 10, 11-30
(1996).
Applied Chemometrics:
-Parreira T. F., Ferreira, M. M. C., Sales H. J.
S., de Almeida W. B., "Quantitative Determination of Epoxidized Soybean
Oil Using Near Infrared Spectroscopy and Multivariate Calibration". Appl.
Spectrosc., 56, 1607-1614 (2002).
-dos Reis M. M., Ferreira M. M. C., Sarmento S.
B. S., "A multi-way analysis of starch cassava properties", Chemometr.
Intell. Lab. Syst.,
64, 123-135 (2002).
Chemometric Education:
-Ferreira, M. M. C., Antunes, A. M., Melo, M.
S., Volpe, P. L. O., "Quimiometria I: Calibração
Multivariada,
um Tutorial", Quím. Nova, 22, 724-731 (1999).
Theoretical QSAR:
-Ferreira M. M. C., "Multivariate QSAR". J.
Braz. Chem. Soc.,
13, 742-753 (2002).
Applied QSPR:
-Ferreira M. M. C., "Polycyclic aromatic
hydrocarbons:
a QSPR study".
Chemosphere, 44, 125-146 (2001).
Applied QSAR, Molecular Graphics and
Modeling:
-Bruni A. T., Ferreira M. M. C., “Omeprazole and
analogue compounds: a QSAR study of activity against Helicobacter
pylori
using theoretical
descriptors”. J. Chemometr., 16, 510-520 (2002).
-Kiralj R., Ferreira M. M. C., "A priori molecular
descriptors in QSAR: a case of HIV-1 protease inhibitors. II. Molecular
graphics and modeling".
J. Mol. Graph. Mod., 21, 499-515
(2003).
-Kiralj R., Ferreira M. M. C.,"A priori molecular
descriptors in QSAR: a case of HIV-1 protease inhibitors. I. The
Chemometric
approach". J. Mol. Graph. Mod., 21, 435-448 (2003).
Other Research Areas:
-Quantitative Structure-Structure Relationships QSSR or Structure Correlation SC
-Chemical Shift - Molecular Structure Relationship
-High-Level Educational Softwares
Links:
Publications
All Publications by area:
Theoretical, Applied and
Educational
Chemometrics:
Publications No.14,
15,
17,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
31,
32,
34,
39,
43,
44,
45,
46,
49,
51,
52,
59,
61,
62,
64,
68,
69,
70,
72,
73,
74,
76,
77,
78,
79,
81,
82,
84,
85,
90,
91,
92,
93,
95,
96,
97,
98,
99,
100,
101,
102,
104,
109,
110,
114,
115,
117,
118,
119,
120,
121,
122,
123,
128,
130,
133,
134,
136,
138,
139,
140
Annals No.[2],
[3],
[4],
[6],
[7],
[8],
[9],
[10],
[11],
[12],
[15],
[16],
[17],
[18],
[19],
[21],
[24],
[25],
[26],
[27],
[28],
[29]
Abstracts (international
meetings)
No.{6},
{7},
{8},
{9},
{11},
{12},
{13},
{14},
{16},
{17},
{18},
{19},
{20},
{21},
{22},
{27},
{29},{39},
{40},
{41},
{43},
{46},
{47},
{48},
{51},
{54},
{58},
{59},
{60},
{61},
{62},
{63},
{64},
{65},
{70},
{71},
{72},
{77},
{78},
{80},
{81},
{82},
{84},
{85},
{86},
{87},
{88},
{89},
{90},
{91},
{94},
{98},
{99},
{104},
{105},
{106},
{107},
{108}
Abstracts (national meetings)
No.(23),
(24),
(27),
(28),
(29),
(30),
(31),
(32),
(39),
(40),
(41),
(42),
(43),
(44),
(48),
(49),
(50),
(51),
(52),
(53),
(54),
(55),
(69),
(71),
(72),
(73),
(78),(79),(87),
(88),
(89),
(91),
(93),
(94),
(99),
(101),
(105),
(106),
(108),
(109),
(110),
(111),
(112),
(113),
(114),
(115),
(122),
(124),
(125),
(126),
(127),
(128),
(129),
(130),
(132),
(133),
(138),
(139),
(143),
(144),
(145),
(146),
(147),
(148),
(158),
(159),
(160),
(161),
(162),
(163),
(164),
(167),
(168),
(170),
(171),
(172),
(180),
(181)
Other publications: JDU
(Quantitative)
Structure-Activity/Property
and Structure Correlation Studies:
Publications No.5,
9,
16,
30,
33,
35,
36,
37,
38,
40,
41,
42,
47,
48,
50,
53,
54,
55,
56,
57,
58,
60,
63,
65,
66,
67,
71,
75,
80,
83,
105,
106,
108,
112,
113,
116,
124,
125,
126,
127,
129,
131,
135, 137
Annals No.[1],
[5],
[13],
[14],
[22]
Abstracts (international
meetings)
No.{10},
{23},
{24},
{25},
{26},
{28},
{32},
{36},
{37},
{38},
{42},
{44},
{49},
{50},
{66},
{67},
{68},
{75},
{83},
{92},
{93},
{95},
{97},
{100},
{101},
{102},
{103},
{109},
{110},
{111},
{112},
{113},
{114},
{115},
{116}, {117}, {118}
Abstracts (national meetings)
No.(34),
(35),
(36),
(37),
(47),
(56),
(57),
(58),
(59),
(60),
(61),
(62),
(63),
(64),
(65),
(68),
(69),
(75),
(76),
(77),
(81),
(82),
(83),
(84),
(85),
(86),
(97),
(98),
(102),
(103),
(104),
(107),
(117),
(118),
(119),
(120),
(123),
(134),
(136),
(137),
(141),
(142),
(152),
(154),
(156),
(157),
(165),
(169),
(174),
(175),
(176),
(178),
(179),
(182),
(185)
Other abstracts:(53)
Other publications: IIPF,
JDU2,
CBN
Molecular Graphics and
Modeling:
Publications No.13,
18,
35,
36,
38,
53,
55,
56,
57,
86,
87,
88,
89,
94,
103,
107,
111,
132
Abstracts (international
meetings)
No.{15},
{30},
{31},
{33},
{34},
{35},
{45},
{52},
{53},
{69},
{73},
{74},
{96}
Abstracts (national meetings)
No.(18),
(19),
(21),
(70),
(74),
(80),
(116),
(121),
(135),
(140),
(150),
(151),
(153),
(183), (184)
Other:
Publications No.1,
2,
3,
4,
6,
7,
8,
10,
11,
12
Abstracts (international
meetings)
No.{1},
{2},
{3},
{4},
{5},
{79}
Abstracts (national meetings)
No.(1),
(2),
(3),
(4),
(5),
(6),
(7),
(8),
(9),
(10),
(11),
(12),
(13),
(14),
(15),
(16),
(17),
(20),
(22),
(25),
(177)
List of all publications available to download
List of all publications in annals of conferences available to download
List of all abstracts in international meetings to download
List of all abstracts in national meetings to download
