Ross McGuire, PhD
Consultant Computational Chemist (10+ years). Previously organic chemist, then 20 years molecular modeller in early pharma research. Section Head in silico Drug Design.
Skills
About
Consultant Computational Chemist with 10+ years experience in collaboration with clients. Organic Chemistry PhD, initially synthetic chemist, then 20 years as molecular modeller in early pharma research. Worked in England, France, Scotland & the Netherlands, becoming Section Head in silico Drug Design at Organon/SP/MSD in Oss, the Netherlands before starting BioAxis Research.
Experienced in CCDC/GOLD, MOE, BioSolveIT, MolSoft, ACD, KNIME and RDKit software including flexible/ensemble/covalent docking, molecular mechanics/dynamics, semi-empirical quantum mechanics, conformational searching, 3D structure building and small-molecule property calculation, fingerprint descriptors, Virtual Screening, clustering, multiple linear regression, non-linear mapping, multidimensional scaling, AI, machine learning. Some experience in programming (python), and system management. Experienced in Linux and Windows operating systems.
BioAxis Research Offers:
• Compound collection analyses and library design
• Cheminformatics, molecular property calculations, data mining
• Focused compound library design, hit follow-up
• Ligand based similarity calculation, model building and virtual screening
• Pharmacophore elucidation and screening
• Ligand:Protein (Flexible/Covalent) Docking
• Multiparameter compound optimization
• Scaffold Hopping & Bioisosteres
• Compound ADMET analyses
• Structure-activity relationships
• Datamining, in public and client domains
• Network dissemination, construction and mining
• Open Source Systems Design and consultancy
Pharmaceutical research scientist with strong background in chemistry, molecular modeling and cheminformatics. Manager with broad experience in developing strategy and leadership of modeling & cheminformatics group in industry, delivering significant contributions and direction to projects. Expert analysis of data from multiple, heterogeneous sources to deliver impact in research projects focused on lead finding, compound optimization and SBDD. Technical expertise in a variety of cheminformatics and modeling environments.
Experience in progressing early stage discovery activities, working collaboratively to implement in silico drug design techniques, maximizing the potential of compounds to reach later development stages.
Career Details at Organon, MSD
Head in silico Drug Discovery, Molecular Design & Informatics,
Key Activities as manager
• Strategic development of in silico Drug Discovery at Organon/MSD
• Member MDI Management Team, Chemical Design Council (2007-9) Global Molecular Modelling Steering Group (2009-10)
• Line-manager responsibilities for 12 PhD level scientists.
• Leader of X-ray/SBDD implementation group 2003-2006. Results:
• First Organon in house structure in 2003
• ~12 targets made amenable to SBDD in 2007
• ~200 structures from SBDD team, driving design in LF & LO projects.
• Responsible for increasing impact of in silico Drug Design throughout R&D
Key Activities as research scientist
Responsible for providing modelling support and direction for lead discovery/lead optimisation project teams.
• Team-working with chemists and pharmacologists
• Gaining acceptance of modelling work, contributing to compound design
• Virtual Screening to find confirmed hits
• Lead Optimization to produce compounds with the activity/selectivity/ADMET profiles required for (pre)-clinical compounds.
• Suggesting individual new compounds for synthesis
• Designing focused and diverse libraries
• Evaluation and purchase of molecular modelling software and hardware
• Collaboration with external companies and academics
• Reporting & presentation of modelling work and strategy to a range of audiences
Work experience
Computational Chemist
Computational chemist, molecular modeller working in early discovery on Neuromuscular Blockers and their reversal agents (derivatized cyclodextrins), CNS small molecule drug projects involving GPCR's, ion channels, transporter and enzyme protein targets.
Section Head
Section Head in silico Drug Design. Lead group of 12+ Cheminformaticians and Bioinformaticians working on early research projects in drug discovery. Computational modelling and Data mining. Lead introduction of Structure-Based Drug Design, Protein crystallography in Organon, Oss. Worked on CNS, oncology and fertility programs, studying Nuclear receptor, kinase and GPCR protein targets.
Director
Founder, Consulting Computational Medicinal Chemist working with clients ranging from academic groups through start-ups to conventional Pharma, in a variety of molecular modelling roles across a wide array of molecular targets and therapeutic areas. Collaborations range from short-term task oriented projects to longer multi-year associations.
