David Chalmers

David Chalmers

David Chalmers

Medicinal    Chemistry
Monash Institute of Pharmaceutical Sciences

Senior Lecturer

Email: David.Chalmers@monash.edu

Phone:+61 3 9903 9110

Computer models help us understand how drugs work and how to design new drugs more quickly and effectively.

I am interested in using computer-based methods to develop new pharmaceuticals. My research covers two broad areas;

  1. Structure-based drug design – how can use the three-dimensional structures of proteins to help us design new drugs? One long-running aspect of my research in this area focuses on the development of new compounds to target the human immunodeficiency virus (HIV).
  2. Computational drug formulation – can we use computer modelling to understand how drugs are absorbed and can we use this information to improve current drug formulations?

Selected recent publications

Drug Design

  1. Thomas, T, McLean, KC, McRobb, FM, Manallack, DT, Chalmers, DK, Yuriev, E. Homology Modeling of Human Muscarinic Acetylcholine Receptors, (2014) J Chem Inf Model, 54, 243−53
  2. Wielens, J, Headey, SJ, Rhodes, DI, Mulder, RJ, Dolezal, O, Deadman, JJ, Newman, J, Chalmers, DK, Parker, MW, Peat, TS, Scanlon, MJ. Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?, (2013) J Biomol Screen, 18, 147-59
  3. Manallack, DT, Prankerd, RJ, Yuriev, E, Oprea, TI, Chalmers, DK. The significance of acid/base properties in drug discovery, (2013) Chem Soc Rev, 42, 485-96
  4. Manallack, DT, Prankerd, RJ, Nassta, GC, Ursu, O, Oprea, TI, Chalmers, DK. A Chemogenomic Analysis of Ionization Constants - Implications for Drug Discovery, (2013) ChemMedChem, 8, 242-55
  5. Manallack, DT, Dennis, ML, Kelly, MR, Prankerd, RJ, Yuriev, E, Chalmers, DK. The acid/base profile of the human metabolome and natural products, (2013) Mol Inform, 32, 505-15
  6. Vinh, NB, Simpson, JS, Scammells, PJ, Chalmers, DK. Virtual screening using a conformationally flexible target protein: models for ligand binding to p38alpha MAPK, (2012) J Comput Aided Mol Des, 26, 409-23
  7. Wielens, J, Headey, SJ, Deadman, JJ, Rhodes, DI, Parker, MW, Chalmers, DK, Scanlon, MJ. Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1, (2011) ChemMedChem, 6, 258-61
  8. Pinson, JA, Schmidt-Kittler, O, Zhu, J, Jennings, IG, Kinzler, KW, Vogelstein, B, Chalmers, DK, Thompson, PE. Thiazolidinedione-based PI3Kalpha inhibitors: an analysis of biochemical and virtual screening methods, (2011) ChemMedChem, 6, 514-22
  9. Mcrobb, FM, Capuano, B, Crosby, IT, Chalmers, DK, Yuriev, E. Homology Modeling and Docking Evaluation of Aminergic G Protein-Coupled Receptors, (2010) J Chem Inf Model, 50, 626-37

Computational Drug Formulation

  1. Birru, WA, Warren, DB, Ibrahim, A, Williams, HD, Benameur, H, Porter, CJH, Chalmers, DK, Pouton, CW. Digestion of Phospholipids after Secretion of Bile into the Duodenum Changes the Phase Behavior of Bile Components, (2014) Mol Pharm, 11, 2825-34
  2. Warren, DB, King, D, Benameur, H, Pouton, CW, Chalmers, DK. Glyceride lipid formulations: molecular dynamics modeling of phase behavior during dispersion and molecular interactions between drugs and excipients, (2013) Pharm Res, 30, 3238–53
  3. King, DT, Warren, DB, Pouton, CW, Chalmers, DK. Using molecular dynamics to study liquid phase behavior: Simulations of the ternary sodium laurate/sodium oleate/water system, (2011) Langmuir, 27, 11381-93
  4. Warren, DB, Chalmers, DK, Pouton, CW. Structure and dynamics of glyceride lipid formulations, with propylene glycol and water, (2009) Mol Pharm, 6, 604-14
  5. Warren, DB, Chalmers, DK, Hutchison, K, Dang, W, Pouton, CW. Molecular dynamics simulations of spontaneous aqueous phase bile salt aggregation, (2006) Colloids and Surfaces A, 280, 182-93