The role of structure-based ligand design and molecular modelling in drug discovery

@article{Tollenaere2004TheRO,
  title={The role of structure-based ligand design and molecular modelling in drug discovery},
  author={J. Tollenaere},
  journal={Pharmacy World and Science},
  year={2004},
  volume={18},
  pages={56-62}
}
  • J. Tollenaere
  • Published 2004
  • Chemistry, Medicine
  • Pharmacy World and Science
Structure-based ligand design is a technique that is used in the initial stages of a drug development programme. The role of various computational methods in the characterization of the chemical properties and behaviour of molecular systems is discussed. The determination of the three-dimensional properties of small molecules and macromolecular receptor structures is a core activity in the efforts towards a better understanding of structure-activity relationships. 
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References

SHOWING 1-10 OF 49 REFERENCES
Structure-based drug design.
  • P. Colman
  • Biology, Medicine
  • Current opinion in structural biology
  • 1994
TLDR
The past twelve months have seen the description of the structures of many proteins which are either known to be targets for existing drugs or have clear potential to be utilized in therapy. Expand
Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors.
TLDR
Highly selective, preorganized inhibitors with relatively low molecular weight and high oral bioavailability were synthesized and success in both displacing and mimicking the structural water molecule was confirmed by x-ray crystallographic studies. Expand
Strategies for Indirect Computer-Aided Drug Design
This review is intended to describe some of the methods and procedures used for computer-aided drug design when the structure of the macromolecular target is unknown, as is the case for CNS activeExpand
Searching for pharmacophores in large coordinate data bases and its use in drug design.
TLDR
A system to search data bases of three-dimensional coordinates for compounds that contain a particular pharmacophore shows that such searches can identify classes of compounds that are structurally different from the compounds from which the pharmacophores was derived but are known to have the appropriate biological activity. Expand
A quantitative structure-activity relationship and molecular graphics analysis of hydrophobic effects in the interactions of inhibitors with alcohol dehydrogenase.
An analysis of the inhibition constants of pyrazoles, phenylacetamides, formylbenzylamines, and acetamides acting on liver alcohol dehydrogenase (ADH) yields quantitative structure-activityExpand
Reviews in Computational Chemistry
TLDR
This series brings together leading authorities in the field of computer- aided molecular research and explores computer-aided ligand design and modeling of biomolecules. Expand
The computer program LUDI: A new method for the de novo design of enzyme inhibitors
  • H. Böhm
  • Chemistry, Computer Science
  • J. Comput. Aided Mol. Des.
  • 1992
TLDR
A new computer program is described, which positions small molecules into clefts of protein structures in such a way that hydrogen bonds can be formed with the enzyme and Hydrophobic pockets are filled with hydrophobic groups. Expand
Automated molecular design: A new fragment-joining algorithm
TLDR
This work has investigated the application of the ‘tweak’ algorithm for generating families of acyclic linkers and found that these linking structures can subsequently be ‘braced’ using a ring-joining algorithm, giving rise to an even wider variety of molecular skeletons for further studies. Expand
The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure
  • H. Böhm
  • Chemistry, Medicine
  • J. Comput. Aided Mol. Des.
  • 1994
SummaryA new simple empirical function has been developed that estimates the free energy of binding for a given protein-ligand complex of known 3D structure. The function takes into account hydrogenExpand
FREE ENERGY CALCULATIONS : APPLICATIONS TO CHEMICAL AND BIOCHEMICAL PHENOMENA
The author will review the applications of free energy calculations employing molecular dynamics or Monte Carlo methods to a variety of chemical and biochemical phenomena. The focus is on theExpand
...
1
2
3
4
5
...