Drug discovery utilizes chemical biology and computational drug design approaches for the
efficient identification and optimization of lead compounds. Chemical biology is mostly …

The identification of small-molecule modulators of protein function, and the process of
transforming these into high-content lead series, are key activities in modern drug discovery …

With the ever-increasing number of synthesis-on-demand compounds for drug lead
discovery, there is a great need for efficient search technologies. We present the successful …

Fragment-based lead discovery is gaining momentum in both large pharmaceutical
companies and biotechnology laboratories as a complementary approach to traditional …

Drug discovery and development is an interdisciplinary, expensive and time-consuming
process. Scientific advancements during the past two decades have changed the way …

As the structures of more and more proteins and nucleic acids become available, molecular
docking is increasingly considered for lead discovery. Recent studies consider the hit-rate …

The field of fragment-based drug discovery (FBDDa) has developed significantly over the
past 10 years and is now recognized as a tangible alternative to more traditional methods of …

It has long been recognized that knowledge of the 3D structures of proteins has the potential
to accelerate drug discovery, but recent developments in genome sequencing, robotics and …

Fragment-based lead discovery (also referred to as needles, shapes, binding elements,
seed templates or scaffolds) is a new lead discovery approach in which much lower …

• Introduction• Docking‐Protein and ligand flexibility‐Sampling algorithm‐Scoring functions‐
Performance• Virtual high throughput screening‐Ligand‐based vHTS‐Structure‐based …