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Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments

https://doi.org/10.1007/bf00125947
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1007/bf00125945openalex-snapshot
Automated site-directed drug design: The generation of a basic set of fragments to be used for automated structure assembly
inferredcites →https://doi.org/10.1007/bf00125946openalex-snapshot
Automated site-directed drug design: Searches of the Cambridge Structural Database for bond lengths in molecular fragments to be used for automated structure assembly
inferredcites →https://doi.org/10.1007/bf00173468openalex-snapshot
Charge calculations in molecular mechanics. Part 8 Partial atomic charges from classical calculations
inferredcites →https://doi.org/10.1007/bf00528261openalex-snapshot
Molecular electrostatic potentials: Comparison of ab initio and CNDO results
inferredcites →https://doi.org/10.1021/j100589a006openalex-snapshot
Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/0471266949.bmc003openalex-snapshot
Molecular Modeling in Drug Design
inferred← citeshttps://doi.org/10.1002/9780470125885.ch2openalex-snapshot
Current Issues in De Novo Molecular Design
inferred← citeshttps://doi.org/10.1002/9780470147306.ch5openalex-snapshot
Searching Techniques for Databases of Three‐Dimensional Chemical Structures
inferred← citeshttps://doi.org/10.1002/chin.199928333openalex-snapshot
ChemInform Abstract: Analysis of the Transferability of Similarity Calculations from Substructures to Complex Compounds
inferred← citeshttps://doi.org/10.1007/0-306-46857-3_3openalex-snapshot
Receptor-Based Prediction of Binding Affinities
inferred← citeshttps://doi.org/10.1007/978-94-011-1350-2_1openalex-snapshot
Defining molecular similarity and complementarity for drug design
inferred← citeshttps://doi.org/10.1007/bf00125175openalex-snapshot
The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties
inferred← citeshttps://doi.org/10.1007/bf00125177openalex-snapshot
The atom assignment problem in automated de novo drug design. 3. Algorithms for optimization of fragment placement onto 3D molecular graphs
inferred← citeshttps://doi.org/10.1007/bf00125322openalex-snapshot
SPLICE: A program to assemble partial query solutions from three-dimensional database searches into novel ligands
inferred← citeshttps://doi.org/10.1007/bf00125945openalex-snapshot
Automated site-directed drug design: The generation of a basic set of fragments to be used for automated structure assembly
inferred← citeshttps://doi.org/10.1007/bf00125946openalex-snapshot
Automated site-directed drug design: Searches of the Cambridge Structural Database for bond lengths in molecular fragments to be used for automated structure assembly
inferred← citeshttps://doi.org/10.1007/bf00130397openalex-snapshot
Ligand atom partial charges assignment for complementary electrostatic potentials
inferred← citeshttps://doi.org/10.1007/bf02786340openalex-snapshot
Mapping of the active site of alcohol dehydrogenase with low-molecular ligands
inferred← citeshttps://doi.org/10.1016/s0065-7743(08)60899-4openalex-snapshot
Chapter 29. 3D Database Searching and Docking Strategles
inferred← citeshttps://doi.org/10.1021/jm0582165openalex-snapshot
Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
inferred← citeshttps://doi.org/10.1023/a:1007994827087openalex-snapshot
A branch-and-bound method for optimal atom-type assignment in de novo ligand design
inferred← citeshttps://doi.org/10.1023/a:1027299602978openalex-snapshot
Receptor-based prediction of binding affinities
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