CD44 promotes metastasis, chemoresistance, and stemness in different types of cancer and
is a target for the development of new anti-cancer therapies. All CD44 isoforms share a …

Identifying bioactive conformations of small molecules is an essential process for virtual
screening applications relying on three-dimensional structure such as molecular docking …

We present a diffusion-based generative model for conformer generation. Our model is
focused on the reproduction of the bonded structure and is constructed from the associated …

In many practical applications of structure-based virtual screening (VS) ligands are already
known. This circumstance requires that the obtained hits need to satisfy initial made …

The generation of conformers has been a long-standing interest to structural chemists and
biologists alike. A subset of proteins known as intrinsically disordered proteins (IDPs) fail to …

Conformer‐RL is an open‐source Python package for applying deep reinforcement learning
(RL) to the task of generating a diverse set of low‐energy conformations for a single …

Every medicinal chemist has to create chemical patterns occasionally for querying
databases, applying filters or describing functional groups. However, the representations of …

Accurate conformations of a molecule are critical for reliable prediction of its properties, so
good predictive models require good conformations. Here, we present a method for …

Machine learning solutions are very popular in the field of chemoinformatics, where they
have numerous applications, such as novel drug discovery or molecular property prediction …

Diphenylacetylene derivatives containing electron-donor (amino) and electron-acceptor
(ester) groups in 2, 2′ or 3, 2′ positions in phenyl rings were synthesized to study the …