Angewandte Chemie (International ed. in English)
May 11, 2020
In recent years, three-dimensional density maps reconstructed from single particle images obtained by electron cryo-microscopy (cryo-EM) have reached unprecedented resolution. However, map interpretation can be challenging, in particular if the const...
Journal of chemical information and modeling
May 5, 2020
Generation and prioritization of new molecules are the most central part of the drug design process. Matched molecular series analysis (MMSA) has recently been proposed as a formal approach that captures both of these key elements of design. In order...
Journal of computer-aided molecular design
May 2, 2020
Difficulties in interpreting machine learning (ML) models and their predictions limit the practical applicability of and confidence in ML in pharmaceutical research. There is a need for agnostic approaches aiding in the interpretation of ML models re...
Protein structures play a very important role in biomedical research, especially in drug discovery and design, which require accurate protein structures in advance. However, experimental determinations of protein structure are prohibitively costly an...
Journal of chemical information and modeling
Apr 9, 2020
drug design actively seeks to use sets of chemical rules for the fast and efficient identification of structurally new chemotypes with the desired set of biological properties. Fragment-based design tools have been successfully applied in the disco...
Journal of chemical information and modeling
Apr 2, 2020
Rational compound design remains a challenging problem for both computational methods and medicinal chemists. Computational generative methods have begun to show promising results for the design problem. However, they have not yet used the power of t...
The receptor for advanced glycation end products (RAGE) has been identified as a therapeutic target in a host of pathological diseases, including Alzheimer's disease. RAGE is a target with no crystallographic data on inhibitors in complex with RAGE, ...
The aryl hydrocarbon receptor (AhR) is a ligand-dependent transcription factor that senses environmental exogenous and endogenous ligands or xenobiotic chemicals. In particular, exposure of the liver to environmental metabolism-disrupting chemicals c...
Cryo-electron microscopy (cryo-EM) has become a leading technology for determining protein structures. Recent advances in this field have allowed for atomic resolution. However, predicting the backbone trace of a protein has remained a challenge on a...
It is becoming increasingly recognised that disordered proteins may be fuzzy, in that they can exhibit a wide variety of binding modes. In addition to the well-known process of folding upon binding (disorder-to-order transition), many examples are em...