Publications Anirudh

Molecular Jigsaws @ Quest Compbio
Pipelines that just fit

Completed work

Ranganathan A, Rodrí­guez D, Carlsson J (2017) Structure-Based Discovery of GPCR Ligands from Crystal Structures and Homology Models. Topics in Medicinal Chemistry, pp 1-35.

Matricon P§Ranganathan A§ , Warnick E, Gao ZG, Rudling A, Marucci G, Ezzati A, Jaiteh M, Dal Ben D, Jacobson KA, Carlsson J Structure-guided Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A2A adenosine receptor binding site. Sci. Rep, 2017, 7: 6398
§ Equal contribution authors.

Ranganathan A, Heine P, Rudling A, Plückthun A, Kummer L, Carlsson J Ligand discovery for a peptide-binding GPCR by structure-based screening of fragment- and lead-like chemical libraries. ACS Chem biol, 2017, 12(3), 735-745.
 Link to citation

Ranganathan A, Stoddart LA, Hill SJ, Carlsson J (2015) Fragment-based discovery of subtype selective adenosine receptor ligands from homology models. J Med Chem 2015, 58, 9578-9590.
 Link to citation

Rodriguez D, Ranganathan A, Carlsson J (2015) Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal Structures. Curr Top Med Chem, 2484-2503.

Ranganathan A, Dror RO, Carlsson J (2014) Insights into the Role of Asp792.50 in β2 Adrenergic Receptor Activation from Molecular Dynamics Simulations, Biochemistry, 53 (46): 7283-7296.

Rodriguez D, Ranganathan A, Carlsson J (2014) Strategies for improved modeling of GPCR-drug complexes: blind predictions of serotonin receptors bound to ergotamine. J Chem Inf Model, 54:2004–2021

Kufareva I, Katritch V, Ranganathan A, & other participants of GPCR Dock 2013, Stevens RC, Abagyan R (2014), Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges, Structure, 22: 1120–1139. [80]
Cover on the Aug issue of Structure, 2014.

Chen D, Ranganathan A, Ijzerman AP, Siegal G, Carlsson J (2013) Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A2A adenosine receptor. J Chem Inf Model, 53:2701-14.

Linder M, Ranganathan A, Brinck T (2013) “Adapated Linear Interaction Energy”: A Structure-based LIE Parameterization for Fast Prediction of Protein-Ligand Afinities. J Chem Theory Comput, 9(2):1230-12