Results 121 to 130 of about 36,254 (282)

Strategic Key Performance Indicators for AI in Lead Optimization

ChemMedChem, Volume 21, Issue 6, 27 March 2026.
As AI becomes an integral assistant in lead optimization, measuring its true value requires a shift from technical metrics to strategic key performance indicators (KPIs). This perspective from the EFMC2 initiative recommends specific, impact‐oriented KPIs to objectively assess how digital tools enhance decision‐making and impact top‐line results.
Theodor Theis, Stefanie Flohr, Hayley Binch, Werngard Czechtizky, Ewa Chudyk, Markus Klein, Mireille Krier, Franz von Nussbaum   +7 more
wiley   +1 more source

Discovery of Potential M2 Channel Inhibitors Based on the Amantadine Scaffold via Virtual Screening and Pharmacophore Modeling

Molecules, 2011
The M2 channel protein on the influenza A virus membrane has become the main target of the anti-flu drugs amantadine and rimantadine. The structure of the M2 channel proteins of the H3N2 (PDB code 2RLF) and 2009-H1N1 (Genbank accession number GQ385383 ...
Ly Le, Linh Tran, Sy Bing Choi, Belal O. Al-Najjar, Muhammad Yusuf, Habibah A. Wahab   +5 more
doaj   +1 more source

A knowledge-guided strategy for improving the accuracy of scoring functions in binding affinity prediction [PDF]

, 2010
Background Current scoring functions are not very successful in protein-ligand binding affinity prediction albeit their popularity in structure-based drug designs. Here, we propose a general knowledge-guided scoring (KGS) strategy to tackle this problem.
Tiejun Cheng, Zhihai Liu, Renxiao Wang
core   +1 more source

Targeting Expanded CUG and CTG Repeats as a Therapeutic Approach for Myotonic Dystrophy Type 1 (DM1)

ChemMedChem, Volume 21, Issue 5, 13 March 2026.
DM1 is an RNA gain‐of‐function disease caused by CTG repeat expansion, producing toxic r(CUG)exp RNA that sequesters MBNL1 and impairs splicing. This review covers the field of CUG and CTG ligands identified or rationally designed as DM1 drug candidates, highlighting their molecular design, RNA‐ or DNA‐binding modes, in vitro affinities and ...
Camille Richagneux, Anton Granzhan
wiley   +1 more source

Learned Conformational Space and Pharmacophore Into Molecular Foundational Model

Advanced Science, Volume 13, Issue 17, 23 March 2026.
The Ouroboros model introduces two orthogonal modules within a unified framework that independently learn molecular representations and generate chemical structures. This design enables flexible optimization strategies for each module and faithful structure reconstruction without prompts or noise.
Lin Wang, Yifan Wu, Hao Luo, Minglong Liang, Yihang Zhou, Cheng Chen, Chris Liu, Jun Zhang, Yang Zhang   +8 more
wiley   +1 more source

Novel Approach for Efficient Pharmacophore-Based Virtual Screening: Method and Applications

Journal of Chemical Information and Modeling, 2009
Virtual screening is emerging as a productive and cost-effective technology in rational drug design for the identification of novel lead compounds. An important model for virtual screening is the pharmacophore. Pharmacophore is the spatial configuration of essential features that enable a ligand molecule to interact with a specific target receptor.
Oranit, Dror, Dina, Schneidman-Duhovny, Yuval, Inbar, Ruth, Nussinov, Haim J, Wolfson   +4 more
openaire   +3 more sources

Discovery of CNS-Like D3R-Selective Antagonists Using 3D Pharmacophore Guided Virtual Screening

Molecules, 2018
The dopamine D3 receptor is an important CNS target for the treatment of a variety of neurological diseases. Selective dopamine D3 receptor antagonists modulate the improvement of psychostimulant addiction and relapse.
June Hyeong Lee, Sung Jin Cho, Mi-hyun Kim   +2 more
doaj   +1 more source

Spectral Decomposition of Chemical Semantics for Activity Cliffs‐Aware Molecular Property Prediction

Advanced Science, Volume 13, Issue 13, 3 March 2026.
PrismNet mimics chemical intuition by functioning as a computational prism, refracting molecular graphs into complementary semantic views and spectral frequencies. This dual‐decomposition strategy effectively captures both global topologies and subtle “activity cliff” perturbations.
Chaoyang Xie, Junhu Xu, Guangyi Huang, Shihang Wang, Mutian He, Xinyu Dong, Huiyang Hong, Xiaojun Yao, Qi Wang, Yuquan Li   +9 more
wiley   +1 more source

Screening and identification of potential PTP1B allosteric inhibitors using in silico and in vitro approaches.

PLoS ONE, 2018
Protein tyrosine phosphatase 1B (PTP1B) is a validated therapeutic target for Type 2 diabetes due to its specific role as a negative regulator of insulin signaling pathways.
Ranajit Nivrutti Shinde, G Siva Kumar, Shahbaz Eqbal, M Elizabeth Sobhia   +3 more
doaj   +1 more source

In Silico Exploration of Novel EGFR Kinase Mutant-Selective Inhibitors Using a Hybrid Computational Approach

Pharmaceuticals
Targeting epidermal growth factor receptor (EGFR) mutants is a promising strategy for treating non-small cell lung cancer (NSCLC). This study focused on the computational identification and characterization of potential EGFR mutant-selective inhibitors ...
Md Ali Asif Noor, Md Mazedul Haq, Md Arifur Rahman Chowdhury, Hilal Tayara, HyunJoo Shim, Kil To Chong   +5 more
doaj   +1 more source