Relative binding orientations of adenosine A1 receptor ligands — A test case for Distributed Multipole Analysis in medicinal chemistry

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

1985 • 12,977 citations

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

1980 • 3,758 citations

MOPAC: A semiempirical molecular orbital program

1990 • 2,714 citations

Distributed multipole analysis, or how to describe a molecular charge distribution

1981 • 1,053 citations

Distributed multipole analysis

1985 • 843 citations

How similar is a molecule to another? An electron density measure of similarity between two molecular structures

1980 • 678 citations

π-π interactions: the geometry and energetics of phenylalanine-phenylalanine interactions in proteins

1991 • 625 citations

A model for the geometries of Van der Waals complexes

1985 • 548 citations

Adenosine receptors: pharmacology, structure-activity relationships, and therapeutic potential

1992 • 447 citations

Molecular similarity based on electrostatic potential and electric field

1987 • 293 citations

Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry

1984 • 232 citations

Adenosine receptor activation in human fibroblasts: nucleoside agonists and antagonists

1980 • 198 citations

The electrostatic interactions in van der Waals complexes involving aromatic molecules

1987 • 192 citations

Cloning, expression, and characterization of the unique bovine A1 adenosine receptor. Studies on the ligand binding site by site-directed mutagenesis.

1992 • 144 citations

Adenosine receptors and their modulators

1993 • 126 citations

Molecular modeling of adenosine receptors. I. The ligand binding site on the A1 receptor.

1992 • 69 citations

Electrostatic models for polypeptides: can we assume transferability?

1992 • 64 citations

OVID and SUPER: Two overlap programs for drug design

1991 • 55 citations

The effect of basis set and electron correlation on the predicted electrostatic interactions of peptides

1992 • 54 citations

Chemical modification of A1 adenosine receptors in rat brain membranes. Evidence for histidine in different domains of the ligand binding site.

1988 • 51 citations

A novel synthesis of xanthines: support for a new binding mode for xanthines with respect to adenosine at adenosine receptors

1990 • 47 citations

A model for the antagonist binding site on the adenosine A1 receptor, based on steric, electrostatic, and hydrophobic properties

1990 • 46 citations

Advances in cyclic nucleotide and protein phosphorylation research, vol. 20

1987 • 46 citations

Molecular similarity: The introduction of flexible fitting

1990 • 39 citations

A steric and electrostatic comparison of three models for the agonist/antagonist binding site on the adenosine A1 receptor

1992 • 33 citations

Mapping the N6-region of the adenosine A1 receptor with computer graphics

1989 • 31 citations

N⁶‐Substituted 9‐methyladenines: A new class of adenosine receptor antagonists

1987 • 31 citations

Strategic approaches to drug design. II. Modelling studies on phosphodiesterase substrates and inhibitors

1987 • 31 citations

Xanthine-7-Ribosides as Adenosine A_lReceptor Antagonists: Further Evidence for Adenosine's Anti Mode of Binding

1990 • 28 citations

The orientation of N-H...O=C and N-H...N hydrogen bonds in biological systems: how good is a point charge as a model for a hydrogen bonding atom?

1997 • 19 citations

Chemical modification of adenosine A1 receptors

1990 • 19 citations

Antagonism of presynaptic adenosine receptors by theophylline 9-β-<scp>D</scp>-riboside and 8-phenyltheophylline

1981 • 12 citations

Mapping the xanthine C8-region of the adenosine A1 receptor with computer graphics

1991 • 11 citations