Advances in virtual screening

Abstract

Although the term virtual screening as the in silico analog of high throughput screening has been coined only a decade ago, virtual screening is now a widespread lead identification method in the pharmaceutical industry. A myriad of different methods have been developed exploiting the growing library of target structures and assay data as a basis for finding new lead structures. Exploiting synergies between different methods best utilizes the information available and is at the center of recent developments. Section Editors:The reliability of virtual screening needs to be improved: For SBVS, more reliable scoring functions are needed. LDVS descriptors that reliably facilitate scaffold hopping are essential. For regression and classification approaches applicability domains need to be extended. Synergies between all VS methods need to be realized. Rather than finding 'ligand-like' compounds VS needs to focus on improving methods to find 'lead-like' compounds. A compound with good molecular potency alone rarely results in a good lead or drug candidate.

Virtual Screening Strategies in Drug Design

“…121,[146][147][148] Em triagem virtual, a aprendizagem de máquinas tem sido empregada com resultados semelhantes ou, em alguns casos, até mesmo melhores do que os métodos convencionais utilizados, com um custo computacional reduzido. 149 Os algoritmos de aprendizagem de máquinas aplicados em triagem virtual são concentrados no aprendizado supervisionado, onde um conjunto de treinamento é fornecido para o aprendizado do sistema e os objetos devem ser classificados como pertencentes a este conjunto. …”

“…Muitos outros trabalhos vêm sendo desenvolvidos utilizando a técnica de SVM em triagem virtual. 149,[172][173][174][175][176][177][178][179] Em tais estudos vêm se comprovando a alta eficiência desta técnica e a sua grande vantagem em relação ao seu poder preditivo quando comparada aos métodos mais clássicos de triagem virtual.…”

Efficient Hit-Finding Approaches for Histone Methyltransferases: The Key Parameters

“…32 Evidence for G9a-dependent epigenetic silencing of tumor suppressor genes in human breast cancer was published for MDA-MB-231 cells. 33 Virtual screening (VS) [34][35][36][37][38][39] encompasses a wide range of computational methods for selecting compounds that are predicted to be active in hit-finding campaigns. The impact of VS in drug discovery projects and its benefit compared to, for example, random HTS has been the topic of controversial discussions.…”

A common feature-based 3D-pharmacophore model generation and virtual screening: identification of potential PfDHFR inhibitors

“…Virtual screening is a computer-based strategy used to identify new potential lead compounds from large databases of compounds that are subsequently synthesized and tested for their biological activities [21][22][23] . It has also been employed in the discovery of PfDHFR enzyme inhibitors 7,24 .…”