-
1
-
-
0001752768
-
The Cambridge structural database: A quarter of a million crystal structures and rising
-
Pt 1, Jun
-
[All02] F. H. Allen. The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Crystallogr B, 58(Pt 3 Pt 1):380-388, Jun 2002.
-
(2002)
Acta Crystallogr B
, vol.58
, Issue.PART 3
, pp. 380-388
-
-
Allen, F.H.1
-
4
-
-
5344264689
-
Automatic assignment of chemical connectivity to organic molecules in the Cambridge structural databa
-
[BH92] J. C. Baber and E. E. Hodgkin. Automatic assignment of chemical connectivity to organic molecules in the Cambridge structural databa. J Chem Inform Comput Sci, 32:401-406, 1992.
-
(1992)
J Chem Inform Comput Sci
, vol.32
, pp. 401-406
-
-
Baber, J.C.1
Hodgkin, E.E.2
-
5
-
-
0345059376
-
Announcing the worldwide protein data bank
-
Dec
-
[BHN03] H. Berman, K. Henrick, and H. Nakamura. Announcing the worldwide Protein Data Bank. Nat Struct Biol, 10(12):980, Dec 2003.
-
(2003)
Nat Struct Biol
, vol.10
, Issue.12
, pp. 980
-
-
Berman, H.1
Henrick, K.2
Nakamura, H.3
-
6
-
-
26944442757
-
Correct bond order assignment in a molecular framework using integer linear programming with application to molecules where only nonhydrogen atom coordinates are available
-
[FH05] M. Froeyen and P. Herdewijn. Correct bond order assignment in a molecular framework using integer linear programming with application to molecules where only nonhydrogen atom coordinates are available. J Chem Inf Model, 45(5):1267-1274, 2005.
-
(2005)
J Chem Inf Model
, vol.45
, Issue.5
, pp. 1267-1274
-
-
Froeyen, M.1
Herdewijn, P.2
-
7
-
-
0037571112
-
MMFF VI. MMFF94s option for energy minimization studies
-
[Hal96] T.A. Halgren. MMFF VI. MMFF94s option for energy minimization studies. J Comp Chem, 17:490-519, 1996.
-
(1996)
J Comp Chem
, vol.17
, pp. 490-519
-
-
Halgren, T.A.1
-
9
-
-
0013462042
-
BALI: Automatic assignment of bond and atom types for protein ligands in the brook haven protein databank
-
[HRB97] M. Hendlich, F. Rippmann, and G. Barnickel. BALI: Automatic assignment of bond and atom types for protein ligands in the Brookhaven Protein Databank. J Chem Inform Comput Sci, 37:774-778, 1997.
-
(1997)
J Chem Inform Comput Sci
, vol.37
, pp. 774-778
-
-
Hendlich, M.1
Rippmann, F.2
Barnickel, G.3
-
10
-
-
0033665510
-
BALL-rapid software prototyping in computational molecular biology
-
Sep
-
[KL00] O. Kohlbacher and H. P. Lenhof. BALL-rapid software prototyping in computational molecular biology. Biochemicals Algorithms Library. Bioinformatics, 16(9):815-824, Sep 2000.
-
(2000)
Biochemicals Algorithms Library. Bioinformatics
, vol.16
, Issue.9
, pp. 815-824
-
-
Kohlbacher, O.1
Lenhof, H.P.2
-
11
-
-
18344384604
-
On the perception of molecules from 3D atomic coordinates
-
[Lab05] P. Labute. On the perception of molecules from 3D atomic coordinates. J Chem Inf Model, 45(2):215-221, 2005.
-
(2005)
J Chem Inf Model
, vol.45
, Issue.2
, pp. 215-221
-
-
Labute, P.1
-
13
-
-
0030158429
-
PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules
-
Jun
-
[vABF+96] D. M. van Aalten, R. Bywater, J. B. Findlay, M. Hendlich, R. W. Hooft, and G. Vriend. PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules. J Comput Aided Mol Des, 10(3):255-262, Jun 1996.
-
(1996)
J Comput Aided Mol des
, vol.10
, Issue.3
, pp. 255-262
-
-
Van Aalten, D.M.1
Bywater, R.2
Findlay, J.B.3
Hendlich, M.4
Hooft, R.W.5
Vriend, G.6
-
14
-
-
33748538349
-
Automatic atom type and bond type perception in molecular mechanical calculations
-
Oct
-
[WWKC06] J. Wang, W. Wang, P. A. Kollman, and D. A. Case. Automatic atom type and bond type perception in molecular mechanical calculations. J Mol Graph Model, 25(2):247-260, Oct 2006.
-
(2006)
J Mol Graph Model
, vol.25
, Issue.2
, pp. 247-260
-
-
Wang, J.1
Wang, W.2
Kollman, P.A.3
Case, D.A.4
-
15
-
-
34547683463
-
Automatic perception of organic molecules based on essential structural information
-
[ZCW07] Y. Zhao, T. Cheng, and R. Wang. Automatic perception of organic molecules based on essential structural information. J Chem Inf Model, 47(4):1379-1385, 2007.
-
(2007)
J Chem Inf Model
, vol.47
, Issue.4
, pp. 1379-1385
-
-
Zhao, Y.1
Cheng, T.2
Wang, R.3
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