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Mollecular Modelling and Small Molecules as Drug Candidates

Molecular modelling is a set of (computer-based) methods for calculating, modelling, and modifying the structures and reactions of molecules, as well as the properties that are influenced by these three-dimensional structures. Molecular modelling has become a crucial aspect of understanding, describing, and predicting the features of tiny organic compounds that could be used as drug candidates. Drug discovery (virtual screening), Compound synthesis (conformational analysis and reaction planning), activity rationalization (docking and molecular dynamics simulations), and lead optimization (including the prediction of anti-target effects) are all areas where modelling approaches are used.

Small molecule drug discovery can be a difficult and time-consuming procedure. A typical workflow starts with the identification of hits and the creation of assays and concludes with the selection of preclinical candidates. Small molecules are used to treat a wide range of diseases and conditions, and their mechanisms of action can be fairly different. They are also exploited to treat a wide range of diseases and conditions because of their small size and general physiochemical features.

  • Computer-Aided Drug Design (CADD)
  • Computational Biology and Bioinformatics
  • Conformational Analysis and Activity Profiling
  • 3d Pharmacophores
  • Active-To-Hit
  • Hit-To-Lead
  • Mechanisms of Action for Small Molecules
Committee Members
Speaker at Pharmaceutics and Novel Drug Delivery Systems 2022 - A C Matin

A C Matin

Stanford University School of Medicine, Canada
Speaker at Pharmaceutics and Novel Drug Delivery Systems 2022 - Consolato M Sergi

Consolato M Sergi

Children's Hospital of Eastern Ontario, University of Ottawa, Canada
Pharma 2022 Speakers
Speaker at Pharmaceutics and Novel Drug Delivery Systems 2022 - A C Matin

A C Matin

Stanford University School of Medicine, Canada
Speaker at Pharmaceutics and Novel Drug Delivery Systems 2022 - Consolato M Sergi

Consolato M Sergi

Children's Hospital of Eastern Ontario, University of Ottawa, Canada
Speaker at Pharmaceutics and Novel Drug Delivery Systems 2022 - Phila Raharivelomanana

Phila Raharivelomanana

University of French Polynesia, French Polynesia
Speaker at Pharmaceutics and Novel Drug Delivery Systems 2022 - Ruchika Bajaj

Ruchika Bajaj

University of California, United States
Speaker at Pharmaceutics and Novel Drug Delivery Systems 2022 - Mirela Olympia Fagarasan Palmer

Mirela Olympia Fagarasan Palmer

University of Southern California, United States

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