Optimization of enrichment for virtual ligand screening using an established FRED-Surflex approach

J. Du; I.W.M. Bleylevens; Albert Bitorina; G.A.F. Nicolaes

Optimization of enrichment for virtual ligand screening using an established FRED-Surflex approach

J. Du, I.W.M. Bleylevens, Albert Bitorina, G.A.F. Nicolaes

Research output: Contribution to conference › Poster › Academic

Abstract

Virtual ligand screening (VLS) is an in silico technology used for the productive and
cost effective search for novel hit or lead compounds. VLS can be divided into rigid
body docking (e.g. FRED) and flexible body docking (e.g. Surflex) procedures. Theoretically, rigid body docking VLS is fast but less accurate whereas flexible
docking VLS is more accurate but time consuming. The target (e.g. protein) for VLS is dynamic in nature and can adopt different conformations.

Original language	English
Publication status	Published - 1 Jan 2012
Event	Conference of Netherlands Society on Biomolecular Modelling (NSBM) and Netherlands Bioinformatics Centre (NBIC) - Duration: 25 Apr 2012 → 25 Apr 2012

Conference

Conference	Conference of Netherlands Society on Biomolecular Modelling (NSBM) and Netherlands Bioinformatics Centre (NBIC)
Period	25/04/12 → 25/04/12

Cite this

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title = "Optimization of enrichment for virtual ligand screening using an established FRED-Surflex approach",

abstract = "Virtual ligand screening (VLS) is an in silico technology used for the productive andcost effective search for novel hit or lead compounds. VLS can be divided into rigidbody docking (e.g. FRED) and flexible body docking (e.g. Surflex) procedures. Theoretically, rigid body docking VLS is fast but less accurate whereas flexibledocking VLS is more accurate but time consuming. The target (e.g. protein) for VLS is dynamic in nature and can adopt different conformations.",

author = "J. Du and I.W.M. Bleylevens and Albert Bitorina and G.A.F. Nicolaes",

note = "Proceedings of the Conference of Netherlands Society on Biomolecular Modelling (NSBM) and Netherlands Bioinformatics Centre (NBIC) Lunteren ; Conference of Netherlands Society on Biomolecular Modelling (NSBM) and Netherlands Bioinformatics Centre (NBIC) ; Conference date: 25-04-2012 Through 25-04-2012",

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T1 - Optimization of enrichment for virtual ligand screening using an established FRED-Surflex approach

AU - Du, J.

AU - Bleylevens, I.W.M.

AU - Bitorina, Albert

AU - Nicolaes, G.A.F.

N1 - Proceedings of the Conference of Netherlands Society on Biomolecular Modelling (NSBM) and Netherlands Bioinformatics Centre (NBIC) Lunteren

PY - 2012/1/1

Y1 - 2012/1/1

N2 - Virtual ligand screening (VLS) is an in silico technology used for the productive andcost effective search for novel hit or lead compounds. VLS can be divided into rigidbody docking (e.g. FRED) and flexible body docking (e.g. Surflex) procedures. Theoretically, rigid body docking VLS is fast but less accurate whereas flexibledocking VLS is more accurate but time consuming. The target (e.g. protein) for VLS is dynamic in nature and can adopt different conformations.

AB - Virtual ligand screening (VLS) is an in silico technology used for the productive andcost effective search for novel hit or lead compounds. VLS can be divided into rigidbody docking (e.g. FRED) and flexible body docking (e.g. Surflex) procedures. Theoretically, rigid body docking VLS is fast but less accurate whereas flexibledocking VLS is more accurate but time consuming. The target (e.g. protein) for VLS is dynamic in nature and can adopt different conformations.

M3 - Poster

T2 - Conference of Netherlands Society on Biomolecular Modelling (NSBM) and Netherlands Bioinformatics Centre (NBIC)

Y2 - 25 April 2012 through 25 April 2012

ER -

Optimization of enrichment for virtual ligand screening using an established FRED-Surflex approach

Abstract

Conference

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