Results 171 to 180 of about 37,292 (264)

In Silico Studies of Potent Tyrosine Kinase Inhibitors: Molecular Docking and Pharmacophore Modeling Approaches. [PDF]

Molecules
Mavridis E, Pontiki E, Hadjipavlou-Litina D.   +2 more
europepmc   +1 more source

Pharmacophore Mapping

Pharmacophore mapping identifies the key molecular features and their 3D spatial relationships required for a molecule to have biological activity. The process involves defining these features (like hydrogen bond donors/acceptors, hydrophobic groups, and charges), finding the correct conformations for active molecules, and using these models to align ...
openaire   +1 more source

<i>In silico</i> design and binding mechanism of UBR1 E3 ligase recruiters. [PDF]

RSC Adv
Maria-Solano MA, Lazim R, Choi S.
europepmc   +1 more source

Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor. [PDF]

PLoS One
Khazaal Nazal AS, Rashid Alrashedi AM, Risan Al-Iessa LA, Ali Rabeea MAH.   +3 more
europepmc   +1 more source

Integrated Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulations Accelerate the Discovery of Novel PDE1 Inhibitors with Potential for the Treatment of Idiopathic Pulmonary Fibrosis. [PDF]

Molecules
Cai XL, Xue ZH, He SJ, Luo WH, Liu RD, Zhou Q, Zhang C.   +6 more
europepmc   +1 more source

Structure-Guided Discovery of Selective Polo-Like Kinase 3 Inhibitors. [PDF]

ACS Med Chem Lett
Yap JL, Lovett G, Mason JW, Tucker J, Boe D, Chen A, Coffman KJ, DaSilva J, Dickinson T, Frattini V, Guan Y, Guiraldelli MF, Hou XJ, Jasti J, Kenton NT, Machin-Rivera R, Marroquin L, McClendon CL, McLaughlin M, Pecora A, Robinson MC, Stock IA, Tria GS, Tuttle J, Young JA, Zhang L, Lee AA.   +26 more
europepmc   +1 more source

DEL2PH4: Predictive 3D Pharmacophores from DNA-Encoded Library Screening Data. [PDF]

ACS Med Chem Lett
Feher M, Swett RJ, Walsh RT, Davis E, Williams CI.   +4 more
europepmc   +1 more source

Integrative Computational Chemistry Approaches in Modern Drug Discovery: Advances in Docking, Pharmacophore Modeling, Molecular Dynamics, and Virtual Screening. [PDF]

Pharmaceutics
Altharawi A, Alqahtani SM.
europepmc   +1 more source

Ligand-Based Pharmacophore Modeling and Structure-Based Virtual Screening for Identifying Potential Therapeutic Agents Targeting the SARS-CoV-2 Spike Protein-ACE2 Receptor Interaction. [PDF]

ChemMedChem
Delgado-Maldonado T, Vargas-Salas G, Bandyopadhyay D, Moreno-Rodríguez A, Ortiz-Pérez E, Rivera G.   +5 more
europepmc   +1 more source

Targeting the Glucokinase-Glucokinase Regulatory Protein Axis: Pharmacophore-Based Identification of Novel Antidiabetic Small Molecules. [PDF]

ACS Med Chem Lett
Paliwal A, Paliwal S, Sharma S, Mishra AK, Jain S.   +4 more
europepmc   +1 more source