Monash Institute of Pharmaceutical Sciences
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;
- 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).
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Warren, DB, Chalmers, DK, Pouton, CW. Structure and dynamics of glyceride lipid formulations, with propylene glycol and water, (2009) Mol Pharm, 6, 604-14
- 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