Amaç: Yapay zekâ üzerindeki çalışmaların giderek artması, her alanda olduğu gibi ilaç
endüstrisinin de bu çalışmalardan faydalanmasına sebep olmaktadır. Bu çalışmada, yapay …

We present here an introduction to Brainstorming approach, that was recently proposed as a
consensus meta-learning technique, and used in several practical applications in …

Artificial intelligence, a machine-learning process, builds a smart machine that simulates the
performance of the human brain and possesses the capability of utilizing a massive amount …

Absolute binding free energy (ABFE) calculations with all-atom molecular dynamics (MD)
have the potential to greatly reduce costs in the first stages of drug discovery. Here we …

Virtual screening enables to search large small-molecule compound libraries for active
molecules with respect to given macromolecular target. In ligand-based virtual screening …

The first challenge in the 2014 competition launched by the Teach-Discover-Treat (TDT)
initiative asked for the development of a tutorial for ligand-based virtual screening, based on …

This doctoral thesis is a result of a long journey. I started to become interested in physics
when I was a teenager and wanted to build a laser disco effect. The only book related to the …

Title: Utilization of latent semantic analysis in virtual screening Author: Jiří Kolář Department:
Department of Software Engineering Supervisor: RNDr. David Hoksza, Ph. D., Department …

The research in the group for computational chemistry at the ETH Zurich focuses on the
development of methods and software for classical molecular dynamics simulations and …