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Abstract

References (51)

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1

2001 • 16,438 citations

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

1995 • 12,826 citations

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

1997 • 9,861 citations

A Fast Flexible Docking Method using an Incremental Construction Algorithm

1996 • 2,706 citations

Discovering High-Affinity Ligands for Proteins: SAR by NMR

1996 • 1,986 citations

The hydrophobic effect

1980 • 1,922 citations

Enzyme catalysis: not different, just better

1991 • 537 citations

Functional group contributions to drug-receptor interactions

1984 • 523 citations

Reconciling the Magnitude of the Microscopic and Macroscopic Hydrophobic Effects

1991 • 509 citations

Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?

1998 • 470 citations

Surface topography dependence of biomolecular hydrophobic hydration

1998 • 385 citations

Crystal structure of HIV-1 protease in complex with VX-478, a potent and orally bioavailable inhibitor of the enzyme

1995 • 385 citations

Additivity Principles in Biochemistry

1997 • 344 citations

Zaragozic acids: a family of fungal metabolites that are picomolar competitive inhibitors of squalene synthase.

1993 • 331 citations

Performance of the AMBER94, MMFF94, and OPLS-AA Force Fields for Modeling Organic Liquids

1996 • 264 citations

SMoG: de Novo Design Method Based on Simple, Fast, and Accurate Free Energy Estimates. 1. Methodology and Supporting Evidence

1996 • 257 citations

Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches

1993 • 227 citations

A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site

1995 • 224 citations

HOOK: A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site

1994 • 211 citations

The Meaning of Hydrophobicity

1990 • 191 citations

Handbook of enzyme inhibitors (1965–1977)

1983 • 190 citations

Multiple Highly Diverse Structures Complementary to Enzyme Binding Sites: Results of Extensive Application of a de Novo Design Method Incorporating Combinatorial Growth

1994 • 183 citations

Cyclic HIV Protease Inhibitors: Synthesis, Conformational Analysis, P2/P2‘ Structure−Activity Relationship, and Molecular Recognition of Cyclic Ureas

1996 • 169 citations

Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D

1997 • 152 citations

Design of potent selective zinc-mediated serine protease inhibitors

1998 • 149 citations

Design, Synthesis, and Evaluation of Nonpeptidic Inhibitors of Human Rhinovirus 3C Protease

1996 • 142 citations

Development of Potent Thrombin Receptor Antagonist Peptides

1996 • 142 citations

What determines the strength of noncovalent association of ligands to proteins in aqueous solution?

1993 • 136 citations

Synthesis and evaluation of an inhibitor of carboxypeptidase A with a Ki value in the femtomolar range

1991 • 119 citations

A Study of the Active Site of Influenza Virus Sialidase: An Approach to the Rational Design of Novel Anti-influenza Drugs

1996 • 116 citations

Structure-Based Design of HIV Protease Inhibitors: Sulfonamide-Containing 5,6-Dihydro-4-hydroxy-2-pyrones as Non-Peptidic Inhibitors

1996 • 94 citations

Computation of electrostatic complements to proteins: A case of charge stabilized binding

1998 • 80 citations

2-Substituted 5-methoxy-N-acyltryptamines: synthesis, binding affinity for the melatonin receptor, and evaluation of the biological activity

1993 • 80 citations

Potent, Selective, Orally Active 3-Oxo-1,4-benzodiazepine GPIIb/IIIa Integrin Antagonists

1996 • 71 citations

Hemoglobin and Myoglobin Ligand Kinetics

1979 • 69 citations

[125I/127I]IodoHoechst 33342: Synthesis, DNA Binding, and Biodistribution

1996 • 69 citations

Serotonin Dimers: Application of the Bivalent Ligand Approach to the Design of New Potent and Selective 5-HT1B/1D Agonists

1996 • 60 citations

A Novel, Picomolar Inhibitor of Human Immunodeficiency Virus Type 1 Protease

1996 • 60 citations

New Series of Potent, Orally Bioavailable, Non-Peptidic Cyclic Sulfones as HIV-1 Protease Inhibitors

1996 • 55 citations

Synthesis and Evaluation of Heterocyclic Carboxamides as Potential Antipsychotic Agents

1996 • 48 citations

m-(N,N,N-Trimethylammonio)trifluoroacetophenone: a femtomolar inhibitor of acetylcholinesterase

1993 • 47 citations

Kinetic and equilibrium characterization of vesamicol receptor-ligand complexes with picomolar dissociation constants.

1993 • 41 citations

Thermodynamics of absorption of xenon by myoglobin

1970 • 38 citations

Anti-inflammatory 17β-Thioalkyl-16α,17α-ketal and -acetal Androstanes: A New Class of Airway Selective Steroids for the Treatment of Asthma

1996 • 37 citations

HIV Protease Inhibitory Bis-benzamide Cyclic Ureas: A Quantitative Structure−Activity Relationship Analysis

1996 • 36 citations

Comparative affinities of the epimeric reaction-intermediate analogs 2- and 4-carboxy-D-arabinitol 1,5-bisphosphate for spinach ribulose 1,5-bisphosphate carboxylase.

1988 • 33 citations

Handbook of enzyme inhibitors

1990 • 33 citations

PROTEIN DENSITIES

1979 • 27 citations

5-HT1D Receptor Agonist Properties of Novel 2-[5-[[(Trifluoromethyl)sulfonyl]oxy]indolyl]ethylamines and Their Use as Synthetic Intermediates

1996 • 26 citations

Halogenated Mazindol Analogs as Potential Inhibitors of the Cocaine Binding Site at the Dopamine Transporter

1996 • 21 citations

Solution of the Conformation and Alignment Tensors for the Binding of Trimethoprim and Its Analogs to Dihydrofolate Reductase: 3D-Quantitative Structure−Activity Relationship Study Using Molecular Shape Analysis, 3-Way Partial Least-Squares Regression, and 3-Way Factor Analysis

1996 • 18 citations

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The maximal affinity of ligands (1999) – Proceedings of the National Academy of Sciences | Metascience Observatory Explorer