Publications

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2021

Structure-Based Virtual Screening for Ligands of G Protein–Coupled Receptors: What Can Molecular Docking Do for You?

Ballante, Flavio; Kooistra, Albert J; Kampen, Stefanie; de Graaf, Chris; Carlsson, Jens

Structure-Based Virtual Screening for Ligands of G Protein–Coupled Receptors: What Can Molecular Docking Do for You? Journal Article

In: Pharmacological Reviews, 73 , pp. 527-565, 2021, ISSN: 1521-0081.

Abstract | Links | BibTeX | Tags: GPCR, Molecular Docking, Review, Structure-Based Drug Design, Virtual Screening

Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

Kapla, Jon; Espigares, Ismael Rodriguez; Ballante, Flavio; Selent, Jana; Carlsson, Jens

Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models? Journal Article

In: PLOS Computational Biology, 2021.

Links | BibTeX | Tags: GPCR, Molecular Docking, Molecular Dynamics, Molecular Modeling

2019

Docking finds GPCR ligands in dark chemical matter

Ballante, Flavio; Rudling, Axel; Zeifman, Alexey; Luttens, Andreas; Vo, Duy Duc; Irwin, John; Kihlberg, Jan; Brea, José; Loza, Maria; Carlsson, Jens

Docking finds GPCR ligands in dark chemical matter Journal Article

In: Journal of Medicinal Chemistry, Just accepted manuscript , 2019.

Abstract | Links | BibTeX | Tags: Biochemistry, Dark Chemical Matter, GPCR, Molecular Docking, Virtual Screening