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The atom assignment problem in automated de novo drug design. 3. Algorithms for optimization of fragment placement onto 3D molecular graphs

https://doi.org/10.1007/bf00125177
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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/prot.340080108openalex-snapshot
Crystallographic refinement of human serum retinol binding protein at 2Å resolution
inferredcites →https://doi.org/10.1007/3-540-58672-5openalex-snapshot
Molecular Similarity II
inferredcites →https://doi.org/10.1007/978-94-011-1350-2openalex-snapshot
Molecular Similarity in Drug Design
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/bf00125017openalex-snapshot
Molecular structure matching by simulated annealing. I. A comparison between different cooling schedules
inferredcites →https://doi.org/10.1007/bf00125018openalex-snapshot
Molecular structure matching by simulated annealing. II. An exploration of the evolution of configuration landscape problems
inferredcites →https://doi.org/10.1007/bf00125175openalex-snapshot
The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties
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/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/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/bf00126442openalex-snapshot
An exploration of a novel strategy for superposing several flexible molecules
inferredcites →https://doi.org/10.1007/bf00129750openalex-snapshot
Molecular structure matching by simulated annealing. III. The incorporation of null correspondences into the matching problem
inferredcites →https://doi.org/10.1007/bf00129751openalex-snapshot
Molecular structure matching by simulated annealing. IV. Classification of atom correspondences in sets of dissimilar molecules
inferredcites →https://doi.org/10.1007/bf01022991openalex-snapshot
A quantitative analysis of the simulated annealing algorithm: A case study for the traveling salesman problem
inferredcites →https://doi.org/10.1016/0022-2836(87)90315-9openalex-snapshot
Structure of a complex of catabolite gene activator protein and cyclic AMP refined at 2.5 Å resolution
inferredcites →https://doi.org/10.1016/0022-2836(88)90307-5openalex-snapshot
Crystal structure of p-hydroxybenzoate hydroxylase complexed with its reaction product 3,4-dihydroxybenzoate
inferredcites →https://doi.org/10.1016/0022-2836(91)90756-vopenalex-snapshot
The refined structure of the complex between adenylate kinase from beef heart mitochondrial matrix and its substrate AMP at 1.85 Å resolution
inferredcites →https://doi.org/10.1016/0375-9601(87)90796-1openalex-snapshot
Fast simulated annealing
inferredcites →https://doi.org/10.1016/0895-7177(92)90088-3openalex-snapshot
The stability of voter perceptions: A comparison of candidate positions across time using the spatial theory of voting
inferredcites →https://doi.org/10.1016/0895-7177(92)90108-wopenalex-snapshot
Genetic Algorithms and Very Fast Simulated Reannealing: A comparison
inferredcites →https://doi.org/10.1021/bi00492a021openalex-snapshot
Crystal structures of recombinant human dihydrofolate reductase complexed with folate and 5-deazafolate
inferredcites →https://doi.org/10.1039/p298700000s1openalex-snapshot
Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds
inferredcites →https://doi.org/10.1063/1.1699114openalex-snapshot
Equation of State Calculations by Fast Computing Machines
inferredcites →https://doi.org/10.1093/oso/9780198551683.001.0001openalex-snapshot
Atoms in Molecules
inferredcites →https://doi.org/10.1107/s0567739482001806openalex-snapshot
Rapid comparison of protein structures

What points at this work

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

inferred← citeshttps://doi.org/10.1002/0470845015.cda009openalex-snapshot
De NovoDesign Systems
inferred← citeshttps://doi.org/10.1002/9780470125885.ch2openalex-snapshot
Current Issues in De Novo Molecular Design
inferred← citeshttps://doi.org/10.1002/9783527618279.ch44iopenalex-snapshot
De‐NovoDesign Systems
inferred← citeshttps://doi.org/10.1002/9783527619368.ch16openalex-snapshot
Docking and Scoring for Structure‐based Drug Design
inferred← citeshttps://doi.org/10.1007/978-94-011-1350-2_1openalex-snapshot
Defining molecular similarity and complementarity for 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/bf00125175openalex-snapshot
The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties
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/10.1016/s1093-3263(00)00062-0openalex-snapshot
Synergy between combinatorial chemistry and de novo design
inferred← citeshttps://doi.org/10.1023/a:1007994827087openalex-snapshot
A branch-and-bound method for optimal atom-type assignment in de novo ligand design
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