• Publications
  • Influence
Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
Proteochemometric (PCM) modelling is a computational method to model the bioactivity of multiple ligands against multiple related protein targets simultaneously. Hence it has been found to beExpand
  • 72
  • 7
  • Open Access
Evaluation of the human prediction of clearance from hepatocyte and microsome intrinsic clearance for 52 drug compounds
We compare three different approaches to scale clearance (CL) from human hepatocyte and microsome CLint (intrinsic CL) for 52 drug compounds. By using the well-stirred model with protein bindingExpand
  • 65
  • 4
Evidence for Alternate Points of Attachment for α-MSH and Its Stereoisomer (Nle4,D-Phe7)-α-MSH at the Melanocortin-1 Receptor
Abstract The molecular basis for the alpha-melanocyte stimulating hormone (α-MSH) stereoselectivity was studied by examining ligand binding to site specific mutants of the melanocortin 1 receptorExpand
  • 50
  • 1
Thyrotropin releasing hormone (TRH) selectively binds and activates the melanocortin 1 receptor
We tested the endogenous tripeptide TRH (thyrotropin releasing hormone) ability to bind to MC (melanocortin) receptor subtypes. We discovered that TRH binds to the human MCI receptor expressed in COSExpand
  • 15
  • 1
Selectivity of Cyclic [d-Nal7] and [d-Phe7] Substituted MSH Analogues for the Melanocortin Receptor Subtypes
The binding of the 2 cyclic lactam MSH (4-10) analogues (MTII, SHU9119), and 5 cyclic [Cys4, Cys10] alpha-MSH analogues were tested on cells transiently expressing the human MC1, MC3, MC4 and MC5Expand
  • 80
Predictive proteochemometric models for kinases derived from 3D protein field-based descriptors
Proteochemometrics, a method that simultaneously uses protein and ligand description, was used to model the target-ligand interaction space of 95 kinases and 1572 inhibitors. To build models, weExpand
  • 7
  • Open Access
1-Sulfonyl-6-Piperazinyl-7-Azaindoles as potent and pseudo-selective 5-HT6 receptor antagonists.
A series of 1-Sulfonyl-6-Piperazinyl-7-Azaindoles, showing strong antagonistic activity to 5-HT6 receptor (5-HT6R) was synthesized and characterized. The series was optimized to reduce activity on D2Expand
  • 3
3D proteochemometrics: using three-dimensional information of proteins and ligands to address aspects of the selectivity of serine proteases.
The high similarity between certain sub-pockets of serine proteases may lead to low selectivity of protease inhibitors. Therefore the application of proteochemometrics (PCM), which quantifies theExpand
  • 2
Modelling of melanocortin receptors and their ligands
Five subtypes of melanocortin receptors (MC1-MC5R) mediate a wide range of physiological actions, including control of skin tanning, inflammation and food intake. The natural ligands for theseExpand