We developed a novel approach called SHAFTS (SHA pe-F ea T ure S imilarity) for 3D
molecular similarity calculation and ligand-based virtual screening. SHAFTS adopts a hybrid …

Abstract Three-dimensional (3D) molecular similarity, one major ligand-based virtual
screening (VS) method, has been widely used in the drug discovery process. A variety of 3D …

In the early stage of drug discovery programs, when the structure of a complex involving a
target and a small molecule is available, structure-based virtual ligand screening methods …

Shape-based molecular similarity approaches have been established as important and
popular virtual screening techniques. Recent applications have shown successful screening …

The success of ligand-based virtual-screening calculations is influenced highly by the nature
of target-specific structure–activity relationships. This might pose severe constraints on the …

Shape-based methods for aligning and scoring ligands have proven to be valuable in the
field of computer-aided drug design. Here, we describe a new shape-based flexible ligand …

Background Tools to explore large compound databases in search for analogs of query
molecules provide a strategically important support in drug discovery to help identify …

Virtual screening is a standard tool in Computer-Assisted Drug Design (CADD). Early in a
project, it is typical to use ligand-based similarity search methods to find suitable hit …

Many three-dimensional (3D) virtual screening concepts, like automated docking or
pharmacophore searching, rely on the calculation of a “bioactive” or “receptor-relevant” …

Similarity searching is one of the most common techniques for ligand-based virtual
screening and involves scanning a chemical database to identify those molecules that are …