Concepedia

An efficient tool for identifying inhibitors based on 3D-QSAR and docking using feature-shape pharmacophore of biologically active conformation – A case study with CDK2/CyclinA

Nahren Manuel Mascarenhas, Nanda Ghoshal

European Journal of Medicinal Chemistry · 2007 · 36 citations · 24 references

Open access

References

24

The Protein Data Bank

Helen M. Berman · Nucleic Acids Research · 2000 · 39.8K citations

Life Sciences, Biochemistry, Bioinformatics +10

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson et al. · Journal of Computational Chemistry · 1983 · 14.9K citations

Natural Sciences, Chemistry, Biomolecular Modeling +13

Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

Gareth Jones, Peter Willett, Robert C. Glen et al. · Journal of Molecular Biology · 1997 · 6.7K citations

Pharmacy, Bioinformatics, Medicinal Chemistry +14

LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions

Andrew C. Wallace, Roman A. Laskowski, Janet M. Thornton · Protein Engineering Design and Selection · 1995 · 5.7K citations

Life Sciences, Biochemistry, Molecular Biology +14

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

Johann Gasteiger, Mario Marsili · Tetrahedron · 1980 · 4.1K citations

Natural Sciences, Chemistry, Physics +10