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Molecular 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 Global Conference on Pharmaceutics and Novel Drug Delivery Systems 2025 - John K Maesaka

John K Maesaka

NYU Langone Hospital Long Island, United States
Speaker at Global Conference on Pharmaceutics and Novel Drug Delivery Systems 2025 - Sergey Suchkov

Sergey Suchkov

The Russian University of Medicine and Russian Academy of Natural Science-Moscow, Russian Federation
Speaker at Global Conference on Pharmaceutics and Novel Drug Delivery Systems 2025 - Bernd Blobel

Bernd Blobel

University of Regensburg, Germany
Speaker at Global Conference on Pharmaceutics and Novel Drug Delivery Systems 2025 - Consolato M Sergi

Consolato M Sergi

Universities of Alberta and Ottawa, Canada
Pharma 2025 Speakers
Speaker at Global Conference on Pharmaceutics and Novel Drug Delivery Systems 2025 - Andreas M Papas

Andreas M Papas

East Tennessee State University, United States
Speaker at Global Conference on Pharmaceutics and Novel Drug Delivery Systems 2025 - Vladlen Slepak

Vladlen Slepak

University of Miami, United States
Speaker at Global Conference on Pharmaceutics and Novel Drug Delivery Systems 2025 - Alessandro Gallo

Alessandro Gallo

Springer Healthcare, Italy
Speaker at Global Conference on Pharmaceutics and Novel Drug Delivery Systems 2025 - Maria Cristina Gamberini

Maria Cristina Gamberini

University of Modena e Reggio Emilia, Italy
Speaker at Global Conference on Pharmaceutics and Novel Drug Delivery Systems 2025 - Huiqin Yang

Huiqin Yang

ICON Clinical Research Ltd, United Kingdom
Speaker at Global Conference on Pharmaceutics and Novel Drug Delivery Systems 2025 - Srividya Narayanan

Srividya Narayanan

Northeastern University, United States
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