Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
Fragment-based drug design (FBDD) has emerged as a powerful strategy in drug discovery, offering a complementary approach to traditional high-throughput screening (HTS)-based drug discovery. Over almost half a century, FBDD has undergone significant evolution, leading to the discovery of multiple approved drugs in the market. The integration of structural and computational tools into FBDD has significantly enhanced its efficiency, facilitating rational drug design. As the field of drug discovery expands beyond traditionally druggable targets and explore novel modalities, FBDD is poised to play a pivotal role in targeting a wide range of biomolecules, including challenging and undruggable targets such as proteins and RNAs. The continued advancement of FBDD, particularly through the incorporation of cutting-edge computational and screening methods, will pave the way for future success in medicinal chemistry.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jmedchem.5c00424 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Perceptions of patients and health care professionals on postoperative pain management: Key factors influencing persistent opioid use.
Br J Health Psychol
September 2025
Manchester Centre for Health Psychology, School of Health Sciences, University of Manchester, Manchester, UK.
Objective: This study applied the Theoretical Domains Framework (TDF) to explore the barriers and enablers to optimizing post-operative pain management and supporting safe opioid use from the perspectives of both patients and health care professionals, applying the Theoretical Domains Framework (TDF).
Design: Experience-based co-design (EBCD) qualitative study.
Methods: In the initial phase of the EBCD approach, focus groups were conducted comprising 20 participants, including 8 patients and 12 health care professionals involved in post-operative care.
MOLECULE: Molecular-dynamics and Optimized deep Learning for Entropy-regularized Classification and Uncertainty-aware Ligand Evaluation.
J Chem Theory Comput
September 2025
Dipartimento di Chimica, Università di Pavia, Via Taramelli 12, Pavia 27100, Italy.
Machine learning (ML) and deep learning (DL) methodologies have significantly advanced drug discovery and design in several aspects. Additionally, the integration of structure-based data has proven to successfully support and improve the models' predictions. Indeed, we previously demonstrated that combining molecular dynamics (MD)-derived descriptors with ML models allows to effectively classify kinase ligands as allosteric or orthosteric.
View Article and Find Full Text PDFSample size reduction in preclinical experiments: A Bayesian sequential decision-making framework.
J Biopharm Stat
September 2025
Genentech, Inc., Data and Statistical Sciences, South San Francisco, California, USA.
When animals are used in a preclinical experiment, ethical concerns may arise regarding animal welfare. The 3Rs principles were developed to guide more humane animal research practices. This article specifically addresses the reduction aspect of the 3Rs.
View Article and Find Full Text PDFDesign and Synthesis of New Multi-Target Coumarin Analogues Acting as Carbonic Anhydrases IX/XII and Topoisomerase II Inhibitors With Apoptotic Potential.
Arch Pharm (Weinheim)
September 2025
Chemistry Department, Faculty of Science, Ain Shams University, Cairo, Egypt.
Through applying the hybridization technique, new coumarin derivatives (2-17) were prepared with substitution at coumarin C-3 utilizing various heterocyclic derivatives, aiming to afford multi-target carbonic anhydrases (CAs) IX/XII and topoisomerase II (Topo II) inhibitors with potent antiproliferative activity. Eight different cell lines were used to evaluate the growth inhibition percentages (GI%) of cancer cells determined by coumarin analogues 1-17. Analogues 16 and 17 had the most substantial cytotoxic effects, achieving mean GI% of 86.
View Article and Find Full Text PDFLatest developments in small molecule analgesics: heterocyclic scaffolds II.
Future Med Chem
September 2025
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, Eskişehir, Turkey.
In this review, the primary aim is to examine non-azole ring systems that have analgesic activity and, where applicable, to establish structure - activity relationships (SARs) with the nine major pathways, prostaglandin synthesis inhibition, opioid receptor modulation, sodium channel blockade, enhancement of serotonin and norepinephrine levels, cannabinoid receptor (CBR) binding, N-methyl-D-aspartate (NMDA) receptor antagonism, transient receptor potential cation channel subfamily V member 1 (TRPV1) antagonism, and P2X purinergic receptor blockade, have been described for pain relief. Analgesic effects have been observed in compounds containing ring systems such as piperidine, piperazine, pyridine, pyridazine, pyrazine, morpholine, thiomorpholine, pyran, thiopyran, indane, benzofuran, benzothiophene, quinoline, quinazoline, and chromene. These ring systems were classified in the whole study, first according to their molecular weights and then by bioisosteric similarity as same as first part.
View Article and Find Full Text PDF