Development of Python']Python Scripts to Retrieve Data from FMODB

被引：0

作者：

Matsuoka, Sota ^{[1
]}

Kakinuma, Sayaka ^{[1
]}

Okuwaki, Koji ^{[1
,2
]}

Doi, Hideo ^{[1
]}

Mochizuki, Yuji ^{[1
,3
]}

机构：

[1] Rikkyo Univ, Dept Chem, 3-34-1 Nishi Ikebukuro,Toshima Ku, Tokyo 1718501, Japan

[2] JSOL Corp, KUDAN-KAIKAN TERRACE,1-6-5 Kudan Minami,Chiyoda Ku, Tokyo 1020074, Japan

[3] Univ Tokyo, Inst Ind Sci, 4-6-1 Komaba.Meguro Ku, Tokyo 1538505, Japan

来源：

JOURNAL OF COMPUTER CHEMISTRY-JAPAN | 2024年 / 23卷 / 02期

关键词：

Fragment molecular orbital; FMO; FMODB; !text type='Python']Python[!/text; Machine learning; MOLECULAR-ORBITAL CALCULATIONS;

D O I：

10.2477/jccj.2023-0040

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Fragment molecular orbital (FMO) calculations are widely used for interaction analysis, especially in the field of drug design, and the FMODB, a database of calculated results, has been maintained and published. In this study, we have developed a Python tool to access and retrieve data sets from the FMODB. The acquired data can be processed by machine learning tools such as scikit-learn.

引用

页码：45 / 49

页数：5

共 41 条

[21] Large scale MP2 calculations with fragment molecular orbital scheme [J].

Mochizuki, Y ;

Koikegami, S ;

Nakano, T ;

Amari, S ;

Kitaura, K .

CHEMICAL PHYSICS LETTERS, 2004, 396 (4-6) :473-479

[22]

Mochizuki Y., 2021, Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability, pp. 53, DOI [10.1007/978-981-15-9235-54, DOI 10.1007/978-981-15-9235-54]

[23]

Mochizuki Y., 2021, Recent Advances of the Fragment Molecular Orbital Method, DOI DOI 10.1007/978-981-15-7929-5

[24] Large scale FMO-MP2 calculations on a massively parallel-vector computer [J].

Mochizuki, Yuji ;

Yamashita, Katsumi ;

Murase, Tadashi ;

Nakano, Tatsuya ;

Fukuzawa, Kaori ;

Takematsu, Kazutomo ;

Watanabe, Hirofumi ;

Tanaka, Shigenori .

CHEMICAL PHYSICS LETTERS, 2008, 457 (4-6) :396-403

[25] Mordred: a molecular descriptor calculator [J].

Moriwaki, Hirotomo ;

Tian, Yu-Shi ;

Kawashita, Norihito ;

Takagi, Tatsuya .

JOURNAL OF CHEMINFORMATICS, 2018, 10

[26]

nih, About us

[27] Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach [J].

Okiyama, Yoshio ;

Nakano, Tatsuya ;

Yamashita, Katsumi ;

Mochizuki, Yuji ;

Taguchi, Naoki ;

Tanaka, Shigenori .

CHEMICAL PHYSICS LETTERS, 2010, 490 (1-3) :84-89

[28]

Pedregosa F, 2011, J MACH LEARN RES, V12, P2825, DOI 10.1145/2786984.2786995

[29]

Ramsundar B., 2019, DEEP LEARNING LIFE S

[30]

rcsb, About Us, DOI DOI 10.1002/JCC.21256

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