Computers & Chemistry

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Top Articles

#	Title	Journal	Year	Citations
1	Parst: A system of fortran routines for calculating molecular structure parameters from results of crystal structure analyses	Computers & Chemistry	1983	1,746
2	Computational tools for the electron localization function topological analysis	Computers & Chemistry	1999	805
3	Application of a time-delay neural network to promoter annotation in the Drosophila melanogaster genome	Computers & Chemistry	2001	783
4	Statistics of local complexity in amino acid sequences and sequence databases	Computers & Chemistry	1993	623
5	GENMARK: Parallel gene recognition for both DNA strands	Computers & Chemistry	1993	580
6	Drug design by machine learning: support vector machines for pharmaceutical data analysis	Computers & Chemistry	2001	567
7	Non-globular domains in protein sequences: Automated segmentation using complexity measures	Computers & Chemistry	1994	475
8	Use of receiver operating characteristic (ROC) analysis to evaluate sequence matching	Computers & Chemistry	1996	414
9	Ligand-receptor interactions	Computers & Chemistry	1984	402
10	Censor—a program for identification and elimination of repetitive elements from DNA sequences	Computers & Chemistry	1996	384
11	A flexible motif search technique based on generalized profiles	Computers & Chemistry	1996	275
12	ABSORB: A computer program for correcting observed structure factors from absorption effects in crystal structure analysis	Computers & Chemistry	1987	229
13	Prediction of protein structural classes by support vector machines	Computers & Chemistry	2002	218
14	The study of correlation structures of DNA sequences: a critical review	Computers & Chemistry	1997	214
15	Calculation of the crystal structures of hydrocarbons by molecular packing analysis	Computers & Chemistry	1977	192
16	Presto(protein engineering simulator): A vectorized molecular mechanics program for biopolymers	Computers & Chemistry	1992	179
17	The biology of eukaryotic promoter prediction—a review	Computers & Chemistry	1999	177
18	On finite difference methods for the solution of the Schrödinger equation	Computers & Chemistry	1999	170
19	Information theory in ecology	Computers & Chemistry	2001	157
20	Two strategies for sequence comparison: profile-preprocessed and secondary structure-induced multiple alignment	Computers & Chemistry	1999	140
21	Ligand field analysis of the 3dN ions at orthorhombic or higher symmetry sites	Computers & Chemistry	1992	130
22	Computer based generation of reaction mechanisms for gas-phase oxidation	Computers & Chemistry	2000	130
23	The gene identification problem: An overview for developers	Computers & Chemistry	1996	126
24	Density functional MO calculation for stacked DNA base-pairs with backbones	Computers & Chemistry	2000	122
25	A fast algorithm to evaluate the shortest distance between rods	Computers & Chemistry	1994	118
26	Parameterization of reaction mechanisms using orthonormal polynomials	Computers & Chemistry	1994	114
27	Search for all self-avoiding paths for molecular graphs	Computers & Chemistry	1979	113
28	Information enhancement methods for large scale sequence analysis	Computers & Chemistry	1993	109
29	Rapid calculation of first and second derivatives of conformational energy with respect to dihedral angles for proteins general recurrent equations	Computers & Chemistry	1984	108
30	A general method for the determination of the stoichiometry of unknown species in multicomponent systems from physicochemical measurements	Computers & Chemistry	1987	105
31	Variable neighborhood search for extremal graphs	Computers & Chemistry	1999	103
32	Hidden Markov chains and the analysis of genome structure	Computers & Chemistry	1992	100
33	Artificial neural networks for molecular sequence analysis	Computers & Chemistry	1997	95
34	Computation of low-frequency normal modes in macromolecules: Improvements to the method of diagonalization in a mixed basis and application to hemoglobin	Computers & Chemistry	1995	94
35	Electron density modeling of large systems using the transferable atom equivalent method	Computers & Chemistry	1995	89
36	ChromWin — A computer program for the determination of enantiomerization barriers in dynamic chromatography	Computers & Chemistry	2001	89
37	The comparative molecular surface analysis (COMSA): a novel tool for molecular design	Computers & Chemistry	2000	87
38	KINAL—a program package for kinetic analysis of reaction mechanisms	Computers & Chemistry	1990	79
39	Dynamic optimization of chemical processes using ant colony framework	Computers & Chemistry	2001	79
40	The emergence of complexity: science coming of age or science growing old?	Computers & Chemistry	2001	78
41	Bessel and Neumann-fitted methods for the numerical solution of the radial Schrödinger equation	Computers & Chemistry	1997	75
42	Applications of recursive segmentation to the analysis of DNA sequences	Computers & Chemistry	2002	74
43	Versatile techniques for semi-empirical SCF-LCAO calculations including minimization of energy	Computers & Chemistry	1977	72
44	Landscapes: Complex optimization problems and biopolymer structures	Computers & Chemistry	1994	70
45	Network thermodynamics and complexity: a transition to relational systems theory	Computers & Chemistry	2001	69
46	Defining the axis of a helix	Computers & Chemistry	1989	66
47	Lamé's functions and ellipsoidal harmonics for use in chemical physics	Computers & Chemistry	1982	65
48	Development of 3-dimensional molecular descriptors	Computers & Chemistry	1990	64
49	Algorithms for finding the axis of a helix: Fast rotational and parametric least-squares methods	Computers & Chemistry	1996	63
50	ELSIM—a problem-solving environment for electrochemical kinetic simulations. Version 3.0-solution of governing equations associated with interfacial species, independent of spatial coordinates or in one-dimensional space geometry	Computers & Chemistry	1997	63

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