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List of works by Martin Šícho

AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models

AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models

DrugEx: Deep Learning Models and Tools for Exploration of Drug-Like Chemical Space

scientific article published on 5 June 2023

FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity

scientific article

FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes

scientific article published on 30 July 2019

GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics

scientific article published in 2021

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters

article

Hit Dexter: A Machine-learning Model for the Prediction of Frequent Hitters.

scientific article published on 29 December 2017

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

scientific article published on 14 November 2024

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