The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties (Q70790879)

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13 October 2019

title

The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties (English)

1 reference

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13 October 2019

author name string

M T Barakat

series ordinal

1

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:8523043%20AND%20SRC:MED&resulttype=core&format=json

13 October 2019

P M Dean

series ordinal

2

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:8523043%20AND%20SRC:MED&resulttype=core&format=json

13 October 2019

publication date

1 August 1995

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:8523043%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

13 October 2019

published in

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:8523043%20AND%20SRC:MED&resulttype=core&format=json

13 October 2019

volume

9

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13 October 2019

issue

4

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13 October 2019

page(s)

341-350

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https://scigraph.springernature.com/pub.10.1007/bf00125175

13 October 2019

exact match

0 references

cites work

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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.

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The atom assignment problem in automated de novo drug design. 2. A method for molecular graph and fragment perception.

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

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Strategic approaches to drug design. I. An integrated software framework for molecular modelling.

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Automated site-directed drug design: searches of the Cambridge Structural Database for bond lengths in molecular fragments to be used for automated structure assembly

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Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure.

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HOOK: a program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site

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GenStar: a method for de novo drug design.

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Electrostatic complementarity between proteins and ligands. 3. Structural basis.

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Automated site-directed drug design using molecular lattices

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Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces.

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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 ...

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/CI00063A006

12 September 2021

Identifiers

DOI

10.1007/BF00125175

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:8523043%20AND%20SRC:MED&resulttype=core&format=json

journals/jcamd/BarakatD95

13 October 2019

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference