Perspectives on current approaches to virtual screening in drug discovery

I Muegge, J Bentzien, Y Ge - Expert Opinion on Drug Discovery, 2024 - Taylor & Francis
Introduction For the past two decades, virtual screening (VS) has been an efficient hit finding
approach for drug discovery. Today, billions of commercially accessible compounds are …

Small molecule inhibitors targeting PD-L1, CTLA4, VISTA, TIM-3, and LAG3 for cancer immunotherapy (2020-2024)

B Cheng, J Lv, Y **ao, C Song, J Chen… - European Journal of …, 2024 - Elsevier
Cancer immunotherapy, leveraging antibodies, excels in targeting efficacy but faces hurdles
in tissue penetration, oral delivery, and prolonged half-life, with costly production and risk of …

Small molecules from antibody pharmacophores (SMAbPs) as a hit identification workflow for immune checkpoints

SA Abdel-Rahman, MT Gabr - Science Advances, 2024 - science.org
Small-molecule modulators of immune checkpoints are poised to revolutionize cancer
immunotherapy. However, efficient strategies for hit identification are lacking. We introduce …

Small Molecule Immunomodulators as Next-Generation Therapeutics for Glioblastoma

SA Abdel-Rahman, M Gabr - Cancers, 2024 - mdpi.com
Simple Summary Glioblastoma (GBM) is an aggressive brain tumor with limited treatment
success. Despite efforts, the prognosis remains poor, impacting patients' quality of life …

Small molecules targeting immune checkpoint proteins for cancer immunotherapy: a patent and literature review (2020-2024)

Q Geng, J Xu, C Du, D Zhang, Y **… - Expert Opinion on …, 2025 - Taylor & Francis
Introduction Targeting immune checkpoint proteins (ICPs) via small molecules open a new
window for cancer immunotherapy. Herein, we summarize recent advances of small …

Structure-Based Rational Design of Constrained Peptides as TIM-3 Inhibitors

SA Abdel-Rahman, V Ovchinnikov… - ACS Medicinal …, 2024 - ACS Publications
Blocking the immunosuppressive function of T-cell immunoglobulin mucin-3 (TIM-3) is an
established therapeutic strategy to maximize the efficacy of immune checkpoint inhibitors for …

Design of cyclic peptides as novel inhibitors of ICOS/ICOSL interaction

SA Abdel‐Rahman, BL Santini, L Calvo-Barreiro… - Bioorganic & Medicinal …, 2024 - Elsevier
Compared to small molecules and antibodies, cyclic peptides exhibit unique biochemical
and therapeutic attributes in the realm of pharmaceutical applications. The interaction …

From Virtual Screens to Cellular Target Engagement: New Small Molecule Ligands for the Immune Checkpoint LAG-3

N Fuchs, L Calvo-Barreiro, V Talagayev… - ACS Medicinal …, 2024 - ACS Publications
Herein, we performed a virtual screening study to discover new scaffolds for small molecule-
based ligands of the immune checkpoint lymphocyte-activation gene 3 (LAG-3). Molecular …

[HTML][HTML] Development of small molecule drugs targeting immune checkpoints

L Chen, X Zhao, X Liu, Y Ouyang, C Xu… - Cancer Biology & …, 2024 - ncbi.nlm.nih.gov
Immune checkpoint inhibitors (ICIs) are used to relieve and refuel anti-tumor immunity by
blocking the interaction, transcription, and translation of co-inhibitory immune checkpoints or …

Structural aspects of CEACAM1 interactions

AK Gandhi, YH Huang, ZYJ Sun… - European Journal of …, 2024 - Wiley Online Library
Carcinoembryonic antigen‐related cell adhesion molecule 1 (CEACAM1) is a membrane
protein that plays an important role in a variety of immune and non‐immune functions. Such …