… Clearly established as one of the successful computational tools in rational drug design,
we present in this review article a brief history of the evolution of this technology and detailed …

… Computational approaches to drug design often involve a combination of techniques and
tools. This provides a complementary approach to identifying and optimizing novel lead …

… for thetemplate-based design of potential dopaminergics.5 We performed geometric searches
on three databases. Our program mutates the database molecules identified into those to …

… We believe our CrossDocked2020 data set provides a close approximation of the desired
domain of a general-purpose model for structure-based drug design. Importantly, although the …

… drug design. X-ray diffraction and nuclear magnetic resonance techniques are improving
rapidly, but nevertheless it is unlikely that the three-dimensional … Any three-dimensional data …

… Here I describe recent progress in using such knowledge of the three-dimensional structures
of receptor or target proteins as a basis for drug design. Three-dimensional structures and …

… In this sense, drug design is an enterprise that aims to engineer molecules with a controlled
interaction profile against a multitude of different target and off-target proteins in an organism…

… a clustering of a data set, which in the context of this paper we will assume is a database of
2D chemical structures. First, each of the molecules in the database must be characterized by …

… improved using design techniques to maximize the diversity of structure databases or …
However, this database was the only public data collection available for this purpose, when …

… By definition, analysing chemogenomic data is a never-ending learning process aimed at
completing a two-dimensional (2-D) matrix, where targets/genes are usually reported as …