A novel set of 3D descriptors, based on local grid-based COSMO s-profiles (LSPs), has been recently proposed as a promising alternative to force-field based MIFs in 3DQSAR [1]. These descriptors are grounded in the quantum chemistry-based COSMO-RS theory, which has become one of the methods of choice for the prediction of fluid phase equilibrium constants (e.g., partition coefficients, solubili...

Molecular biochemistry is controlled by 3D phenomena but structure-activity models based on 3D descriptors are infrequently used for large data sets because of the computational overhead for determining molecular conformations. A diverse dataset of 146 androgen receptor binders was used to investigate how different methods for defining molecular conformations affect the performance of 3D-quanti...

In this work, antiparasitic peptidomimetics inhibitors (PEP) of falcipain-3 (FP3) Plasmodium falciparum (Pf) are proposed using structure-based and computer-aided molecular design. Beginning with the crystal structure PfFP3-K11017 complex (PDB ID: 3BWK), three-dimensional (3D) models FP3-PEPx complexes known activities () were prepared by in situ modification, based on mechanics implicit solvat...

QSAR is an analytical application that can be used to interpret the quantitative relationship between biological activities of a particular molecule and its structure. The product will then produce useful equations, images or models in either 2D 3D form would relate their responses physical properties molecular Hologram (HQSAR) uses holograms PLS generate fragment-based structure-activity relat...

Introduction Factor VIIa along with tissue factor starts whole coagulation process, so factor VIIa is acting as attractive target for anticoagulant drug design. The inhibition of factor VIIa can result in inhibition of coagulation in the early stages. The factor VIIa inhibitors can act more potent antithrombotic than factor Xa inhibitors. Variety of factor VIIa inhibitors are reported by the va...

Lanosterol Synthase is an attractive target for antihypercholesterolemeic drug design. A set of 26 molecules having lanosterol synthase inhibitory activity was used for pharmacophoric hypothesis and atom based QSAR analysis. Inhibitory concentrations (pIC50) of these compounds were ranged from 7.452 to 8.721. Pharmacophoric hypothesis AAHPR.174 had the best survival score of 3.560. On the basis...

In this work, 3D model of D2 dopamine receptor was determined by comparative homology modeling program MODELLER. The computed model's energy was minimized and validated using PROCHECK and Errat tool to obtain a stable model structure and was submitted in Protein Model Database (PMDB-ID: PM0079251). Stable model was used for molecular docking against Risperidone and their 15 derivatives using Au...