Concepedia

Automatic creation of drug candidate structures based on receptor structure. Starting point for artificial lead generation.

Yoshihiko Nishibata, Akiko Itai

Tetrahedron · 1991 · 174 citations · 8 references

Concepts

PharmacyMedicinal ChemistryDrug DesignDrug DiscoveryStructural BioinformaticsDe Novo Drug DesignHit-to-lead OptimizationHit-to-lead ProgressionLead DiscoveryLigand-based DesignReceptor ModelingComputational Lead GenerationDrug Candidate OptimizationReceptor-based Pharmacophore GenerationStructure-based De Novo DesignStructure-based Lead DiscoveryStructure-based Lead IdentificationStructure-based Ligand DesignStructure-guided Lead Discovery

References

8

The protein data bank: A computer-based archival file for macromolecular structures

F. C. Bernstein, Thomas F. Koetzle, G. J. B. Williams et al. · Journal of Molecular Biology · 1977 · 8.6K citations

Life Sciences, Biochemistry, Bioinformatics +14

Optimization of parameters for semiempirical methods I. Method

James J. P. Stewart · Journal of Computational Chemistry · 1989 · 7.6K citations

Natural Sciences, Materials Science, Computational Mechanics +4

An all atom force field for simulations of proteins and nucleic acids

Scott J. Weiner, Peter A. Kollman, Dzung T. Nguyen et al. · Journal of Computational Chemistry · 1986 · 3.4K citations

Natural Sciences, Biochemistry, Chemistry +17

812. A simple MO–LCAO method for the calculation of charge distributions in saturated organic molecules

Giuseppe Del Re · Journal of the Chemical Society (Resumed) · 1958 · 341 citations

Natural Sciences, Chemistry, Physics +11

Representations of molecular force fields. 3. Gauche conformational energy

Lawrence S. Bartell · Journal of the American Chemical Society · 1977 · 50 citations

Natural Sciences, Chemistry, Computational Chemistry +10