Fast tools for calculation of atomic charges well suited for drug design

SAR and QSAR in Environmental Research

Volumn 19, Issue 1-2, 2008, Pages 153-165

  Shulga, D A ^a   Oliferenko, A A ^b   Pisarev, S A ^a   Palyulin, V A ^a,b   Zefirov, N S ^a,b  

^a INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUNDS   (Russian Federation)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Electronegativity equalization; Molecular electrostatic potential; Partial atomic charges; Topological symmetry

Indexed keywords

CHEMICAL BONDS; ELECTRONEGATIVITY; ELECTROSTATICS; EQUALIZERS; TOPOLOGY;

AB INITIO; ATOMIC CHARGE; DRUG DESIGN; ELECTRONEGATIVITY EQUALIZATION; FAST TOOL; MOLECULAR ELECTROSTATIC POTENTIALS; PARAMETERIZED; PARTIAL ATOMIC CHARGE; RESIDUAL ERROR; TOPOLOGICAL SYMMETRY;

ATOMS;

EID: 40249091459     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629360701844142     Document Type: Article

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