Computational models play an important role in early-stage drug discovery, in particular for lead identification and optimization. Starting from a list of molecules with experimentally determined binding affinity to a particular therapeutic target, as typically obtained by high-throughput screening (HTS), the goal of lead optimization is to find additional molecules with good binding affinity. ...

World's population is increasing at an alarming rate. Contraceptive methods for male are comparatively less common than female. Sperm motility, indicator fertilisation, regulated by a set of proteins protein phosphatase (PP) family. Among these PP1 directly related with sperm motility. SDS22 (suppressor Dis2 mutant 2) conserved and extensively expressed regulator, information regarding its func...

Abstract Restricted use of hazardous environmental chemicals is one important challenge that the semiconductor industry needs to face improve its sustainability. Ovonic threshold switching (OTS) ternary compound materials used in memory selector devices contain As and Se. Engineering these elements out requires significant research effort. To facilitate this process, we performed systematic mat...

Today, thousands of different chemical compounds are used as drugs for a wealth of different indications. Here, we demonstrate the use of a novel conformational drug database for the search of compounds with a positive influence on Transmissible Spongiform Encephalopathies (TSEs) by using two- and three-dimensional structural similarity to compounds with known effect. Both methods are combined ...

We review the results of fragment-based high-throughput docking to the N-terminal bromodomain of BRD4 and the CREBBP bromodomain. In both docking campaigns the ALTA (anchor-based library tailoring) procedure was used to reduce the size of the initial library by selecting for flexible docking only the molecules that contain a fragment with favorable predicted binding energy. Ranking by a force f...

Pressure is mounting on the pharmaceutical industry to reduce both the cost of drugs and the time to market. The large number of targets made available in the last decade has created a new area for technologies that can rapidly identify quality lead candidates. Virtual screening is one such technology that is gaining increasing importance in the drug discovery process. Virtual screening is a re...