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The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/jcc.540120716openalex-snapshot
Determination of molecular topology and atomic hybridization states from heavy atom coordinates
inferredcites →https://doi.org/10.1002/prot.340190305openalex-snapshot
HOOK: A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site
inferredcites →https://doi.org/10.1007/978-1-4899-1349-4openalex-snapshot
Statistical Mechanics, Protein Structure, and Protein Substrate Interactions
inferredcites →https://doi.org/10.1007/978-3-642-93144-4openalex-snapshot
Computational Aspects for Large Chemical Systems
inferredcites →https://doi.org/10.1007/978-94-011-1350-2openalex-snapshot
Molecular Similarity in Drug Design
inferredcites →https://doi.org/10.1007/bf00123663openalex-snapshot
Electrostatic complementarity between proteins and ligands. 1. Charge disposition, dielectric and interface effects
inferredcites →https://doi.org/10.1007/bf00123664openalex-snapshot
Electrostatic complementarity between proteins and ligands. 2. Ligand moieties
inferredcites →https://doi.org/10.1007/bf00123665openalex-snapshot
Electrostatic complementarity between proteins and ligands. 3. Structural basis
inferredcites →https://doi.org/10.1007/bf00124002openalex-snapshot
The atom assignment problem in automated de novo drug design. 4. Tests for site-directed fragment placement based on molecular complementarity
inferredcites →https://doi.org/10.1007/bf00124349openalex-snapshot
CAVEAT: A program to facilitate the design of organic molecules
inferredcites →https://doi.org/10.1007/bf00125176openalex-snapshot
The atom assignment problem in automated de novo drug design. 2. A method for molecular graph and fragment perception
inferredcites →https://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
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/bf00125947openalex-snapshot
Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments
inferredcites →https://doi.org/10.1007/bf00126217openalex-snapshot
LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads
inferredcites →https://doi.org/10.1007/bf00130397openalex-snapshot
Ligand atom partial charges assignment for complementary electrostatic potentials
inferredcites →https://doi.org/10.1007/bf00141573openalex-snapshot
GenStar: A method for de novo drug design
inferredcites →https://doi.org/10.1007/bf01680556openalex-snapshot
Strategic approaches to drug design. I. An integrated software framework for molecular modelling
inferredcites →https://doi.org/10.1016/0263-7855(87)80007-3openalex-snapshot
Molecular recognition: 3D surface structure comparison by gnomonic projection
inferredcites →https://doi.org/10.1016/0263-7855(92)80059-mopenalex-snapshot
Automated site-directed drug design using molecular lattices
inferredcites →https://doi.org/10.1016/0898-1221(78)90043-3openalex-snapshot
Combinatorial algorithms: Theory and practice
inferredcites →https://doi.org/10.1016/0898-5529(90)90167-7openalex-snapshot
Automated structure design in 3D
inferredcites →https://doi.org/10.1016/s0040-4020(01)86503-0openalex-snapshot
Automatic creation of drug candidate structures based on receptor structure. Starting point for artificial lead generation.
inferredcites →https://doi.org/10.1021/ci00063a006openalex-snapshot
Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics
inferredcites →https://doi.org/10.1021/j100183a030openalex-snapshot
Theoretical construction of a polypeptide
inferredcites →https://doi.org/10.1021/jm00064a003openalex-snapshot
GroupBuild: a fragment-based method for de novo drug design
inferredcites →https://doi.org/10.1021/jm00072a011openalex-snapshot
Confirmation of usefulness of a structure construction program based on three-dimensional receptor structure for rational lead generation
inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
inferredcites →https://doi.org/10.1021/jm00399a006openalex-snapshot
Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure
inferredcites →https://doi.org/10.1093/oso/9780198551683.001.0001openalex-snapshot
Atoms in Molecules
inferredcites →https://doi.org/10.1098/rspb.1989.0015openalex-snapshot
Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces
inferredcites →https://doi.org/10.1098/rspb.1989.0016openalex-snapshot
Automated site-directed drug design : the prediction and observation of ligand point positions at hydrogen-bonding regions on protein surfaces
inferredcites →https://doi.org/10.1098/rspb.1989.0018openalex-snapshot
Automated site-directed drug design : the formation of molecular templates in primary structure generation
inferredcites →https://doi.org/10.1107/s0567740879009249openalex-snapshot
The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9780470125885.ch2openalex-snapshot
Current Issues in De Novo Molecular Design
inferred← citeshttps://doi.org/10.1002/9783527619368.ch16openalex-snapshot
Docking and Scoring for Structure‐based Drug Design
inferred← citeshttps://doi.org/10.1007/978-94-017-1120-3_16openalex-snapshot
Computational tools for structure-based design
inferred← citeshttps://doi.org/10.1007/bf00124002openalex-snapshot
The atom assignment problem in automated de novo drug design. 4. Tests for site-directed fragment placement based on molecular complementarity
inferred← citeshttps://doi.org/10.1007/bf00124003openalex-snapshot
The atom assignment problem in automated de novo drug design. 5. Tests for envelope-directed fragment placement based on molecular similarity
inferred← citeshttps://doi.org/10.1007/bf00125176openalex-snapshot
The atom assignment problem in automated de novo drug design. 2. A method for molecular graph and fragment perception
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/s10822-011-9519-9openalex-snapshot
Drug design for ever, from hype to hope
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00062-0openalex-snapshot
Synergy between combinatorial chemistry and de novo design
inferred← citeshttps://doi.org/10.1016/s1367-5931(97)80004-xopenalex-snapshot
Modern computational chemistry and drug discovery: structure generating programs
inferred← citeshttps://doi.org/10.1021/jo034972bopenalex-snapshot
Synthesis of Nanostructures Based on 1,4- and 1,3,5-Ethynylphenyl Subunits with π-Extended Conjugation. Carbon Dendron Units
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:1008042711516openalex-snapshot
Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design
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