Results 101 to 110 of about 36,254 (282)

In-silico Predictive Mutagenicity Model Generation Using Supervised Learning Approaches [PDF]

, 2011
With the advent of High Throughput Screening techniques, it is feasible to filter possible leads from a mammoth chemical space that can act against a particular target and inhibit its action.
Abhik Seal, Abhik Seal, Anurag Passi, OSDD Consortium, UC Abdul Jaleel   +4 more
core   +2 more sources

Gaining insights into MmpL3: combining structural and computational approaches to unlock transport and inhibitor‐binding mechanisms

Acta Crystallographica Section D, Volume 82, Issue 5, Page 550-570, May 2026.
This study investigates the mycobacterial membrane protein MmpL3, a key target for new antituberculosis drugs, by combining high‐resolution crystallography and computational simulations. It reveals how the inhibitor UPAR‐1109 binds to MmpL3, providing detailed insights into the function and flexibility of the protein and supporting the rational design ...
Satoshi Murakami, Domenico Marson, Eiki Yamashita, Bruno Broshka, Ui Okada, Maho Aoki, Giannamaria Annunziato, Erik Laurini, Emanuele Carosati, Marco Pieroni   +9 more
wiley   +1 more source

The pharmacophore kernel for virtual screening with support vector machines

, 2006
We introduce a family of positive definite kernels specifically optimized for the manipulation of 3D structures of molecules with kernel methods. The kernels are based on the comparison of the three-points pharmacophores present in the 3D structures of ...
Mahé, Pierre, Ralaivola, Liva, Stoven, Véronique, Vert, Jean-Philippe   +3 more
core   +4 more sources

Drug design for CNS diseases: polypharmacological profiling of compounds using cheminformatic, 3D-QSAR and virtual screening methodologies [PDF]

, 2016
Support was kindly provided by the EU COST Action CM1103. DA, KN, and JV kindly acknowledge national project number 172033 and OI1612039 supported by the Ministry of the Republic of Serbia.
Agbaba, Danica, Djikic, Teodora, Mavridis, Lazaros, Mitchell, John B. O., Nikolic, Katarina, Vucicevic, Jelica, Yelekçi, Kemal, Yelekçi, Kemal   +7 more
core   +3 more sources

A Novel Dual‐Target Compound Designed With Potent Herbicidal and Fungicidal Activity Inspired by Conserved Phytoene Synthase Domains

Plant Biotechnology Journal, Volume 24, Issue 5, Page 2903-2913, May 2026.
ABSTRACT The development of dual‐target inhibitors represents a cost‐effective strategy for integrated pest management. Here, we report the first dual‐target inhibitors designed against the evolutionarily conserved domain of phytoene synthase (PSY), a key enzyme in carotenoid biosynthesis.
Di Zhang, Liang Li, Chunxue Wang, Nuo Zhou, Zhilei Yu, Tianyi Shen, Baifan Wang, Qiang Bian, Dejun Ma, Yucheng Gu, Han Xu, Zhen Xi   +11 more
wiley   +1 more source

Ecdysteroids: A novel class of anabolic agents? [PDF]

, 2015
Increasing numbers of dietary supplements with ecdysteroids are marketed as “natural anabolic agents”. Results of recent studies suggested that their anabolic effect is mediated by estrogen receptor (ER) binding. Within this study the anabolic potency of
BOTRE', Francesco, Parr, M. K.,  Diel, P,  Hengevoss, J.,  Naß, A,  Wolber G.   +5 more
core   +2 more sources

VRPharmer: bringing virtual reality into pharmacophore-based virtual screening with interactive exploration and realistic visualization [PDF]

, 2022
Shun Liu, Jianchao Zhou, Ziyan Feng, Jiawen Zhang, Shuang Li, Zilong Jin, Chenfei Zhang, Shiliang Li, Gaoqi He, Honglin Li   +9 more
openalex   +1 more source

Structure‐ and Ligand‐Based Discovery of Novel 3‐Chymotrypsin‐Like Protease Nonpeptidomimetic Hits

ChemMedChem, Volume 21, Issue 7, 14 April 2026.
A multistep virtual screening cascade, integrating shape‐based, ensemble docking, and quantitative structure–activity relationship (QSAR) models, was employed to screen 1.5 million compounds. This funnel identified a novel 3‐chymotrypsin‐like protease (3CLpro) inhibitor, LabMol‐499, which was experimentally validated using a Förster Resonance Energy ...
Sabrina Silva‐Mendonça, Donald Seanego, Christopher Jurisch, Melina Mottin, Flávia Nader Motta, Beatriz S. A. Rodrigues, Gilberto S. M. Junior, Alexandra Maria dos Santos Carvalho, Fábio Muniz de Oliveira, Sunniva Sigurdardóttir, Per Sunnerhagen, Izabela Marques Dourado Bastos, Richard Gessner, Kelly Chibale, Carolina Horta Andrade   +14 more
wiley   +1 more source

Combination of Virtual Screening Protocol by in Silico toward the Discovery of Novel 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors

Frontiers in Chemistry, 2018
4-Hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27, HPPD) is a potent new bleaching herbicide target. Therefore, in silico structure-based virtual screening was performed in order to speed up the identification of promising HPPD inhibitors. In this study,
Ying Fu, Yi-Na Sun, Ke-Han Yi, Ming-Qiang Li, Hai-Feng Cao, Jia-Zhong Li, Fei Ye   +6 more
doaj   +1 more source

Synthesis, biological evaluation and SAR study of novel pyrazole analogues as inhibitors of Mycobacterium tuberculosis [PDF]

, 2008
As a continuation of our previous work that turned toward the identification of antimycobacterial compounds with innovative structures, two series of pyrazole derivatives were synthesized by parallel solution-phase synthesis and were assayed as ...
Ahmad, Alessandro De Logu, Beatrice Bechi, Bieringer, Brooks, Burman, Daniele Castagnolo, De Logu, Espinal, Fabrizio Manetti, Frieden, Holzer, Holzer, Janin, Jensen, Kutterer, Lorenza Chisu, Manetti, Manetti, Marco Radi, Matteo Magnani, Maurizio Botta, O’Brien, Rita Meleddu, Sibilla Supino, Smellie, Smellie, Smellie   +27 more
core   +1 more source